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(New page: == XDS.INP == !JOB=XYCORR INIT COLSPOT IDXREF DEFPIX INTEGRATE CORRECT JOB=INTEGRATE CORRECT ! for this experiment: ORGX= 1536 ORGY= 1536 DETECTOR_DISTANCE=420 OSCILLATION_RANG...) |
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== XDS.INP == | == XDS.INP == | ||
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== CORRECT.LP == | == CORRECT.LP == | ||
***** CORRECT ***** (VERSION December 6, 2007) 27-Feb-2008 | ***** CORRECT ***** (VERSION December 6, 2007) 27-Feb-2008 | ||
INPUT PARAMETER VALUES | INPUT PARAMETER VALUES | ||
---------------------- | ---------------------- | ||
| Line 75: | Line 74: | ||
CORRECTIONS= DECAY MODULATION ABSORPTION | CORRECTIONS= DECAY MODULATION ABSORPTION | ||
REFERENCE_DATA_SET= | REFERENCE_DATA_SET= | ||
***** 4 EQUIVALENT POSITIONS IN SPACE GROUP # 19 ***** | ***** 4 EQUIVALENT POSITIONS IN SPACE GROUP # 19 ***** | ||
If x',y',z' is an equivalent position to x,y,z, then | If x',y',z' is an equivalent position to x,y,z, then | ||
x'=x*ML(1)+y*ML( 2)+z*ML( 3)+ML( 4)/12.0 | x'=x*ML(1)+y*ML( 2)+z*ML( 3)+ML( 4)/12.0 | ||
y'=x*ML(5)+y*ML( 6)+z*ML( 7)+ML( 8)/12.0 | y'=x*ML(5)+y*ML( 6)+z*ML( 7)+ML( 8)/12.0 | ||
z'=x*ML(9)+y*ML(10)+z*ML(11)+ML(12)/12.0 | z'=x*ML(9)+y*ML(10)+z*ML(11)+ML(12)/12.0 | ||
# 1 2 3 4 5 6 7 8 9 10 11 12 | # 1 2 3 4 5 6 7 8 9 10 11 12 | ||
1 1 0 0 0 0 1 0 0 0 0 1 0 | 1 1 0 0 0 0 1 0 0 0 0 1 0 | ||
| Line 88: | Line 87: | ||
3 1 0 0 6 0 -1 0 6 0 0 -1 0 | 3 1 0 0 6 0 -1 0 6 0 0 -1 0 | ||
4 -1 0 0 0 0 1 0 6 0 0 -1 6 | 4 -1 0 0 0 0 1 0 6 0 0 -1 6 | ||
NUMBER OF UNIQUE REFLECTIONS IN FILE "REMOVE.HKL" 1 | NUMBER OF UNIQUE REFLECTIONS IN FILE "REMOVE.HKL" 1 | ||
93203 REFLECTIONS ON FILE "INTEGRATE.HKL" | 93203 REFLECTIONS ON FILE "INTEGRATE.HKL" | ||
0 REFLECTIONS INCOMPLETE OR OUTSIDE IMAGE RANGE 1 ... 90 | 0 REFLECTIONS INCOMPLETE OR OUTSIDE IMAGE RANGE 1 ... 90 | ||
| Line 99: | Line 98: | ||
4 REFLECTIONS REJECTED AS REQUESTED FROM FILE "REMOVE.HKL" | 4 REFLECTIONS REJECTED AS REQUESTED FROM FILE "REMOVE.HKL" | ||
93169 REFLECTIONS ACCEPTED | 93169 REFLECTIONS ACCEPTED | ||
****************************************************************************** | ****************************************************************************** | ||
REFINEMENT OF DIFFRACTION PARAMETERS USING ALL IMAGES | REFINEMENT OF DIFFRACTION PARAMETERS USING ALL IMAGES | ||
****************************************************************************** | ****************************************************************************** | ||
REFINED PARAMETERS: DISTANCE BEAM ORIENTATION CELL AXIS | REFINED PARAMETERS: DISTANCE BEAM ORIENTATION CELL AXIS | ||
USING 39648 INDEXED SPOTS | USING 39648 INDEXED SPOTS | ||
| Line 126: | Line 125: | ||
E.S.D. OF CELL PARAMETERS 2.7E-01 2.5E-01 3.0E-01 0.0E+00 0.0E+00 0.0E+00 | E.S.D. OF CELL PARAMETERS 2.7E-01 2.5E-01 3.0E-01 0.0E+00 0.0E+00 0.0E+00 | ||
SPACE GROUP NUMBER 19 | SPACE GROUP NUMBER 19 | ||
THE DATA COLLECTION STATISTICS REPORTED BELOW ASSUMES: | THE DATA COLLECTION STATISTICS REPORTED BELOW ASSUMES: | ||
SPACE_GROUP_NUMBER= 19 | SPACE_GROUP_NUMBER= 19 | ||
UNIT_CELL_CONSTANTS= 91.91 92.50 119.60 90.000 90.000 90.000 | UNIT_CELL_CONSTANTS= 91.91 92.50 119.60 90.000 90.000 90.000 | ||
****************************************************************************** | ****************************************************************************** | ||
MEAN INTENSITY AS FUNCTION OF SPINDLE POSITION WITHIN DATA IMAGE | MEAN INTENSITY AS FUNCTION OF SPINDLE POSITION WITHIN DATA IMAGE | ||
****************************************************************************** | ****************************************************************************** | ||
This statistics could serve as a diagnostic tool for detecting | This statistics could serve as a diagnostic tool for detecting | ||
shutter problems (suggested by Kay Diederichs). | shutter problems (suggested by Kay Diederichs). | ||
Data are corrected for this effect if PATCH_SHUTTER_PROBLEM=TRUE in XDS.INP. | Data are corrected for this effect if PATCH_SHUTTER_PROBLEM=TRUE in XDS.INP. | ||
===> Selected : PATCH_SHUTTER_PROBLEM=FALSE | ===> Selected : PATCH_SHUTTER_PROBLEM=FALSE | ||
INTERVAL = Angular interval in units of the oscillation range | INTERVAL = Angular interval in units of the oscillation range | ||
covered by a data image. | covered by a data image. | ||
| Line 148: | Line 147: | ||
FACTOR = Correction factor applied to intensities; | FACTOR = Correction factor applied to intensities; | ||
INTENSITY(overall)/INTENSITY(interval) | INTENSITY(overall)/INTENSITY(interval) | ||
INTERVAL NUMBER INTENSITY FACTOR | INTERVAL NUMBER INTENSITY FACTOR | ||
-0.05 0.05 9154 1012.987 1.008 | -0.05 0.05 9154 1012.987 1.008 | ||
| Line 160: | Line 159: | ||
0.75 0.85 9125 1008.072 1.013 | 0.75 0.85 9125 1008.072 1.013 | ||
0.85 0.95 9372 979.219 1.043 | 0.85 0.95 9372 979.219 1.043 | ||
-0.05 0.95 93169 1021.500 1.000 | -0.05 0.95 93169 1021.500 1.000 | ||
****************************************************************************** | ****************************************************************************** | ||
CORRECTION FACTORS AS FUNCTION OF IMAGE NUMBER & RESOLUTION | CORRECTION FACTORS AS FUNCTION OF IMAGE NUMBER & RESOLUTION | ||
****************************************************************************** | ****************************************************************************** | ||
RECIPROCAL CORRECTION FACTORS FOR INPUT DATA SETS MERGED TO | RECIPROCAL CORRECTION FACTORS FOR INPUT DATA SETS MERGED TO | ||
OUTPUT FILE: XDS_ASCII.HKL | OUTPUT FILE: XDS_ASCII.HKL | ||
THE CALCULATIONS ASSUME FRIEDEL'S_LAW= TRUE | THE CALCULATIONS ASSUME FRIEDEL'S_LAW= TRUE | ||
TOTAL NUMBER OF CORRECTION FACTORS DEFINED 360 | TOTAL NUMBER OF CORRECTION FACTORS DEFINED 360 | ||
| Line 176: | Line 175: | ||
CHI^2-VALUE OF FIT OF CORRECTION FACTORS 0.947 | CHI^2-VALUE OF FIT OF CORRECTION FACTORS 0.947 | ||
NUMBER OF CYCLES CARRIED OUT 4 | NUMBER OF CYCLES CARRIED OUT 4 | ||
CORRECTION FACTORS for visual inspection with VIEW DECAY.pck | CORRECTION FACTORS for visual inspection with VIEW DECAY.pck | ||
INPUT_FILE=INTEGRATE.HKL | INPUT_FILE=INTEGRATE.HKL | ||
| Line 182: | Line 181: | ||
YMIN= 0.00051 YMAX= 0.12721 NYBIN= 20 | YMIN= 0.00051 YMAX= 0.12721 NYBIN= 20 | ||
NUMBER OF REFLECTIONS USED FOR DETERMINING CORRECTION FACTORS 42746 | NUMBER OF REFLECTIONS USED FOR DETERMINING CORRECTION FACTORS 42746 | ||
****************************************************************************** | ****************************************************************************** | ||
CORRECTION FACTORS AS FUNCTION OF X (fast) & Y(slow) IN THE DETECTOR PLANE | CORRECTION FACTORS AS FUNCTION OF X (fast) & Y(slow) IN THE DETECTOR PLANE | ||
****************************************************************************** | ****************************************************************************** | ||
RECIPROCAL CORRECTION FACTORS FOR INPUT DATA SETS MERGED TO | RECIPROCAL CORRECTION FACTORS FOR INPUT DATA SETS MERGED TO | ||
OUTPUT FILE: XDS_ASCII.HKL | OUTPUT FILE: XDS_ASCII.HKL | ||
THE CALCULATIONS ASSUME FRIEDEL'S_LAW= TRUE | THE CALCULATIONS ASSUME FRIEDEL'S_LAW= TRUE | ||
TOTAL NUMBER OF CORRECTION FACTORS DEFINED 841 | TOTAL NUMBER OF CORRECTION FACTORS DEFINED 841 | ||
| Line 196: | Line 195: | ||
CHI^2-VALUE OF FIT OF CORRECTION FACTORS 0.922 | CHI^2-VALUE OF FIT OF CORRECTION FACTORS 0.922 | ||
NUMBER OF CYCLES CARRIED OUT 5 | NUMBER OF CYCLES CARRIED OUT 5 | ||
CORRECTION FACTORS for visual inspection with VIEW MODPIX.pck | CORRECTION FACTORS for visual inspection with VIEW MODPIX.pck | ||
INPUT_FILE=INTEGRATE.HKL | INPUT_FILE=INTEGRATE.HKL | ||
| Line 202: | Line 201: | ||
YMIN= 37.9 YMAX= 3035.5 NYBIN= 29 | YMIN= 37.9 YMAX= 3035.5 NYBIN= 29 | ||
NUMBER OF REFLECTIONS USED FOR DETERMINING CORRECTION FACTORS 42746 | NUMBER OF REFLECTIONS USED FOR DETERMINING CORRECTION FACTORS 42746 | ||
****************************************************************************** | ****************************************************************************** | ||
CORRECTION FACTORS AS FUNCTION OF IMAGE NUMBER & DETECTOR SURFACE POSITION | CORRECTION FACTORS AS FUNCTION OF IMAGE NUMBER & DETECTOR SURFACE POSITION | ||
****************************************************************************** | ****************************************************************************** | ||
RECIPROCAL CORRECTION FACTORS FOR INPUT DATA SETS MERGED TO | RECIPROCAL CORRECTION FACTORS FOR INPUT DATA SETS MERGED TO | ||
OUTPUT FILE: XDS_ASCII.HKL | OUTPUT FILE: XDS_ASCII.HKL | ||
THE CALCULATIONS ASSUME FRIEDEL'S_LAW= TRUE | THE CALCULATIONS ASSUME FRIEDEL'S_LAW= TRUE | ||
TOTAL NUMBER OF CORRECTION FACTORS DEFINED 234 | TOTAL NUMBER OF CORRECTION FACTORS DEFINED 234 | ||
| Line 216: | Line 215: | ||
CHI^2-VALUE OF FIT OF CORRECTION FACTORS 0.921 | CHI^2-VALUE OF FIT OF CORRECTION FACTORS 0.921 | ||
NUMBER OF CYCLES CARRIED OUT 4 | NUMBER OF CYCLES CARRIED OUT 4 | ||
CORRECTION FACTORS for visual inspection with VIEW ABSORP.pck | CORRECTION FACTORS for visual inspection with VIEW ABSORP.pck | ||
INPUT_FILE=INTEGRATE.HKL | INPUT_FILE=INTEGRATE.HKL | ||
| Line 234: | Line 233: | ||
DETECTOR_SURFACE_POSITION= 2678 1059 | DETECTOR_SURFACE_POSITION= 2678 1059 | ||
NUMBER OF REFLECTIONS USED FOR DETERMINING CORRECTION FACTORS 42746 | NUMBER OF REFLECTIONS USED FOR DETERMINING CORRECTION FACTORS 42746 | ||
****************************************************************************** | ****************************************************************************** | ||
CORRECTION PARAMETERS FOR THE STANDARD ERROR OF REFLECTION INTENSITIES | CORRECTION PARAMETERS FOR THE STANDARD ERROR OF REFLECTION INTENSITIES | ||
****************************************************************************** | ****************************************************************************** | ||
The initial estimate v0(I) for the variance of the reflection intensity I | The initial estimate v0(I) for the variance of the reflection intensity I | ||
is replaced by v(I)=a*(v0(I)+b*I^2). The two constants a and b are chosen | is replaced by v(I)=a*(v0(I)+b*I^2). The two constants a and b are chosen | ||
for each input data set to minimize the discrepancies between v(I) and the | for each input data set to minimize the discrepancies between v(I) and the | ||
variance estimated from sample statistics of symmetry related reflections. | variance estimated from sample statistics of symmetry related reflections. | ||
a b INPUT DATA SET | a b INPUT DATA SET | ||
1.282E+00 -6.503E-05 INTEGRATE.HKL | 1.282E+00 -6.503E-05 INTEGRATE.HKL | ||
****************************************************************************** | ****************************************************************************** | ||
STANDARD ERROR OF REFLECTION INTENSITIES AS FUNCTION OF RESOLUTION | STANDARD ERROR OF REFLECTION INTENSITIES AS FUNCTION OF RESOLUTION | ||
FOR DATA SET XDS_ASCII.HKL | FOR DATA SET XDS_ASCII.HKL | ||
****************************************************************************** | ****************************************************************************** | ||
I/Sigma = mean intensity/Sigma of a reflection in shell | I/Sigma = mean intensity/Sigma of a reflection in shell | ||
Chi^2 = goodness of fit between sample variances of | Chi^2 = goodness of fit between sample variances of | ||
| Line 268: | Line 267: | ||
recognized by comparison with symmetry-related | recognized by comparison with symmetry-related | ||
reflections. | reflections. | ||
RESOLUTION RANGE I/Sigma Chi^2 R-FACTOR R-FACTOR NUMBER ACCEPTED REJECTED | RESOLUTION RANGE I/Sigma Chi^2 R-FACTOR R-FACTOR NUMBER ACCEPTED REJECTED | ||
observed expected | observed expected | ||
44.070 23.690 39.35 1.02 1.40 1.45 103 108 7 | 44.070 23.690 39.35 1.02 1.40 1.45 103 108 7 | ||
23.690 18.111 33.95 0.97 1.48 1.61 192 195 1 | 23.690 18.111 33.95 0.97 1.48 1.61 192 195 1 | ||
| Line 374: | Line 373: | ||
-------------------------------------------------------------------------- | -------------------------------------------------------------------------- | ||
44.070 2.804 7.21 1.00 9.49 9.51 91995 92501 613 | 44.070 2.804 7.21 1.00 9.49 9.51 91995 92501 613 | ||
... many lines deleted ... | ... many lines deleted ... | ||
| Line 382: | Line 381: | ||
FILE TYPE: XDS_ASCII MERGE=FALSE FRIEDEL'S_LAW=TRUE | FILE TYPE: XDS_ASCII MERGE=FALSE FRIEDEL'S_LAW=TRUE | ||
****************************************************************************** | ****************************************************************************** | ||
REFLECTIONS OF TYPE H,0,0 0,K,0 0,0,L OR EXPECTED TO BE ABSENT (*) | REFLECTIONS OF TYPE H,0,0 0,K,0 0,0,L OR EXPECTED TO BE ABSENT (*) | ||
-------------------------------------------------------------------- | -------------------------------------------------------------------- | ||
H K L RESOLUTION INTENSITY SIGMA INTENSITY/SIGMA #OBSERVED | H K L RESOLUTION INTENSITY SIGMA INTENSITY/SIGMA #OBSERVED | ||
0 0 3 39.867 0.5174E+00 0.6482E+01 0.08 1* | 0 0 3 39.867 0.5174E+00 0.6482E+01 0.08 1* | ||
0 0 5 23.920 0.4996E+01 0.7620E+01 0.66 2* | 0 0 5 23.920 0.4996E+01 0.7620E+01 0.66 2* | ||
| Line 478: | Line 477: | ||
31 0 0 2.965 0.3859E+03 0.1741E+03 2.22 1* | 31 0 0 2.965 0.3859E+03 0.1741E+03 2.22 1* | ||
32 0 0 2.872 0.1810E+03 0.1707E+03 1.06 1 | 32 0 0 2.872 0.1810E+03 0.1707E+03 1.06 1 | ||
AVERAGE INTENSITY FOR 55 REFLECTIONS WHICH SHOULD | AVERAGE INTENSITY FOR 55 REFLECTIONS WHICH SHOULD | ||
BE SYSTEMATICALLY ABSENT IS 0.9% OF MEAN INTENSITY | BE SYSTEMATICALLY ABSENT IS 0.9% OF MEAN INTENSITY | ||
COMPLETENESS AND QUALITY OF DATA SET | COMPLETENESS AND QUALITY OF DATA SET | ||
------------------------------------ | ------------------------------------ | ||
R-FACTOR | R-FACTOR | ||
observed = (SUM(ABS(I(h,i)-I(h))))/(SUM(I(h,i))) | observed = (SUM(ABS(I(h,i)-I(h))))/(SUM(I(h,i))) | ||
expected = expected R-FACTOR derived from Sigma(I) | expected = expected R-FACTOR derived from Sigma(I) | ||
COMPARED = number of reflections used for calculating R-FACTOR | COMPARED = number of reflections used for calculating R-FACTOR | ||
I/SIGMA = mean of intensity/Sigma(I) of unique reflections | I/SIGMA = mean of intensity/Sigma(I) of unique reflections | ||
| Line 495: | Line 494: | ||
Sigma(I) = standard deviation of reflection intensity I | Sigma(I) = standard deviation of reflection intensity I | ||
estimated from sample statistics | estimated from sample statistics | ||
R-meas = redundancy independent R-factor (intensities) | R-meas = redundancy independent R-factor (intensities) | ||
Rmrgd-F = quality of amplitudes (F) of this data set | Rmrgd-F = quality of amplitudes (F) of this data set | ||
For definition of R-meas and Rmrgd-F see | For definition of R-meas and Rmrgd-F see | ||
Diederichs & Karplus (1997), Nature Struct. Biol. 4, 269-275. | Diederichs & Karplus (1997), Nature Struct. Biol. 4, 269-275. | ||
Anomal = mean correlation factor between two random subsets | Anomal = mean correlation factor between two random subsets | ||
Corr of anomalous intensity differences | Corr of anomalous intensity differences | ||
| Line 510: | Line 509: | ||
Anomal_Corr & SigAno. At least two observations | Anomal_Corr & SigAno. At least two observations | ||
for each (+ and -) parity are required. | for each (+ and -) parity are required. | ||
SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 AS FUNCTION OF RESOLUTION | SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 AS FUNCTION OF RESOLUTION | ||
RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F Anomal SigAno Nano | RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F Anomal SigAno Nano | ||
LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr | LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr | ||
8.28 3595 1079 1102 97.9% 1.5% 1.6% 3530 61.45 1.8% 1.5% -1% 0.754 619 | 8.28 3595 1079 1102 97.9% 1.5% 1.6% 3530 61.45 1.8% 1.5% -1% 0.754 619 | ||
5.91 6227 1805 1816 99.4% 3.2% 3.1% 6143 33.59 3.8% 4.2% -1% 0.834 1004 | 5.91 6227 1805 1816 99.4% 3.2% 3.1% 6143 33.59 3.8% 4.2% -1% 0.834 1004 | ||
| Line 526: | Line 525: | ||
2.80 14641 3986 4062 98.1% 123.4% 124.4% 14571 1.04 144.4% 163.9% -3% 0.656 2130 | 2.80 14641 3986 4062 98.1% 123.4% 124.4% 14571 1.04 144.4% 163.9% -3% 0.656 2130 | ||
total 92473 25492 25650 99.4% 9.5% 9.5% 91967 13.84 11.1% 21.8% -3% 0.744 14090 | total 92473 25492 25650 99.4% 9.5% 9.5% 91967 13.84 11.1% 21.8% -3% 0.744 14090 | ||
SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= 0.0 AS FUNCTION OF RESOLUTION | SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= 0.0 AS FUNCTION OF RESOLUTION | ||
RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F Anomal SigAno Nano | RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F Anomal SigAno Nano | ||
LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr | LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr | ||
8.28 3581 1073 1102 97.4% 1.5% 1.6% 3517 61.80 1.8% 1.4% -1% 0.755 618 | 8.28 3581 1073 1102 97.4% 1.5% 1.6% 3517 61.80 1.8% 1.4% -1% 0.755 618 | ||
5.91 6142 1774 1816 97.7% 3.2% 3.1% 6064 34.19 3.8% 3.8% -1% 0.839 995 | 5.91 6142 1774 1816 97.7% 3.2% 3.1% 6064 34.19 3.8% 3.8% -1% 0.839 995 | ||
| Line 541: | Line 540: | ||
2.80 10716 2903 4062 71.5% 77.8% 78.7% 10681 1.70 91.1% 87.9% -3% 0.762 1608 | 2.80 10716 2903 4062 71.5% 77.8% 78.7% 10681 1.70 91.1% 87.9% -3% 0.762 1608 | ||
total 82665 22762 25650 88.7% 8.4% 8.4% 82250 15.59 9.8% 16.3% -3% 0.788 12768 | total 82665 22762 25650 88.7% 8.4% 8.4% 82250 15.59 9.8% 16.3% -3% 0.788 12768 | ||
SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= 3.0 AS FUNCTION OF RESOLUTION | SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= 3.0 AS FUNCTION OF RESOLUTION | ||
RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F Anomal SigAno Nano | RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F Anomal SigAno Nano | ||
| Line 556: | Line 555: | ||
2.80 1484 406 4062 10.0% 27.3% 28.1% 1481 4.78 32.0% 18.0% -9% 0.768 263 | 2.80 1484 406 4062 10.0% 27.3% 28.1% 1481 4.78 32.0% 18.0% -9% 0.768 263 | ||
total 53413 14736 25650 57.5% 5.4% 5.4% 53154 23.35 6.4% 5.6% -3% 0.800 8631 | total 53413 14736 25650 57.5% 5.4% 5.4% 53154 23.35 6.4% 5.6% -3% 0.800 8631 | ||
SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= 6.0 AS FUNCTION OF RESOLUTION | SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= 6.0 AS FUNCTION OF RESOLUTION | ||
RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F Anomal SigAno Nano | RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F Anomal SigAno Nano | ||
LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr | LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr | ||
8.28 3451 1018 1102 92.4% 1.5% 1.6% 3397 64.97 1.8% 1.2% -1% 0.754 607 | 8.28 3451 1018 1102 92.4% 1.5% 1.6% 3397 64.97 1.8% 1.2% -1% 0.754 607 | ||
5.91 5419 1541 1816 84.9% 2.9% 2.8% 5362 38.92 3.4% 2.5% -1% 0.838 903 | 5.91 5419 1541 1816 84.9% 2.9% 2.8% 5362 38.92 3.4% 2.5% -1% 0.838 903 | ||
| Line 571: | Line 570: | ||
2.80 267 73 4062 1.8% 14.4% 16.0% 266 8.45 16.8% 8.9% -1% 0.729 57 | 2.80 267 73 4062 1.8% 14.4% 16.0% 266 8.45 16.8% 8.9% -1% 0.729 57 | ||
total 41170 11377 25650 44.4% 4.3% 4.3% 40965 28.97 5.0% 3.8% -3% 0.795 6746 | total 41170 11377 25650 44.4% 4.3% 4.3% 40965 28.97 5.0% 3.8% -3% 0.795 6746 | ||
SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= 9.0 AS FUNCTION OF RESOLUTION | SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= 9.0 AS FUNCTION OF RESOLUTION | ||
RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F Anomal SigAno Nano | RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F Anomal SigAno Nano | ||
| Line 586: | Line 585: | ||
2.80 83 23 4062 0.6% 9.7% 12.2% 82 10.99 11.3% 6.7% 26% 0.737 18 | 2.80 83 23 4062 0.6% 9.7% 12.2% 82 10.99 11.3% 6.7% 26% 0.737 18 | ||
total 34325 9492 25650 37.0% 3.7% 3.7% 34149 33.25 4.3% 3.0% -3% 0.788 5656 | total 34325 9492 25650 37.0% 3.7% 3.7% 34149 33.25 4.3% 3.0% -3% 0.788 5656 | ||
NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 93169 | NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 93169 | ||
NUMBER OF REJECTED MISFITS 613 | NUMBER OF REJECTED MISFITS 613 | ||
| Line 593: | Line 592: | ||
NUMBER OF ACCEPTED OBSERVATIONS 92501 | NUMBER OF ACCEPTED OBSERVATIONS 92501 | ||
NUMBER OF UNIQUE ACCEPTED REFLECTIONS 25500 | NUMBER OF UNIQUE ACCEPTED REFLECTIONS 25500 | ||
NUMBER OF REFLECTIONS SAVED ON "XDS_ASCII.HKL" 93169 | NUMBER OF REFLECTIONS SAVED ON "XDS_ASCII.HKL" 93169 | ||
(ACCEPTED OBSERVATIONS + REJECTED MISFITS + ABSENCES; | (ACCEPTED OBSERVATIONS + REJECTED MISFITS + ABSENCES; | ||
MISFITS are marked by -1*SIGMA(IOBS) in "XDS_ASCII.HKL") | MISFITS are marked by -1*SIGMA(IOBS) in "XDS_ASCII.HKL") | ||
****************************************************************************** | ****************************************************************************** | ||
WILSON STATISTICS OF DATA SET "XDS_ASCII.HKL" | WILSON STATISTICS OF DATA SET "XDS_ASCII.HKL" | ||
****************************************************************************** | ****************************************************************************** | ||
Data is divided into resolution shells and a straight line | Data is divided into resolution shells and a straight line | ||
A - 2*B*SS is fitted to log<I>, where | A - 2*B*SS is fitted to log<I>, where | ||
| Line 611: | Line 610: | ||
BO = (A - log<I>)/(2*SS) | BO = (A - log<I>)/(2*SS) | ||
# = number of reflections in resolution shell | # = number of reflections in resolution shell | ||
WILSON LINE (using all data) : A= 8.829 B= 66.432 CORRELATION= 0.97 | WILSON LINE (using all data) : A= 8.829 B= 66.432 CORRELATION= 0.97 | ||
# RES SS <I> log(<I>) BO | # RES SS <I> log(<I>) BO | ||
| Line 633: | Line 632: | ||
1926 2.921 0.029 1.0114E+02 4.617 71.9 | 1926 2.921 0.029 1.0114E+02 4.617 71.9 | ||
1868 2.842 0.031 6.8722E+01 4.230 74.3 | 1868 2.842 0.031 6.8722E+01 4.230 74.3 | ||
HIGHER ORDER MOMENTS OF WILSON DISTRIBUTION OF CENTRIC DATA | HIGHER ORDER MOMENTS OF WILSON DISTRIBUTION OF CENTRIC DATA | ||
AS COMPARED WITH THEORETICAL VALUES. (EXPECTED: 1.00) | AS COMPARED WITH THEORETICAL VALUES. (EXPECTED: 1.00) | ||
# RES <I**2>/ <I**3>/ <I**4>/ | # RES <I**2>/ <I**3>/ <I**4>/ | ||
3<I>**2 15<I>**3 105<I>**4 | 3<I>**2 15<I>**3 105<I>**4 | ||
138 15.250 0.778 0.732 0.657 | 138 15.250 0.778 0.732 0.657 | ||
154 9.703 0.657 0.474 0.288 | 154 9.703 0.657 0.474 0.288 | ||
| Line 660: | Line 659: | ||
147 2.842 2.275 2.029 2.582 | 147 2.842 2.275 2.029 2.582 | ||
2918 overall 1.373 1.841 2.601 | 2918 overall 1.373 1.841 2.601 | ||
HIGHER ORDER MOMENTS OF WILSON DISTRIBUTION OF ACENTRIC DATA | HIGHER ORDER MOMENTS OF WILSON DISTRIBUTION OF ACENTRIC DATA | ||
AS COMPARED WITH THEORETICAL VALUES. (EXPECTED: 1.00) | AS COMPARED WITH THEORETICAL VALUES. (EXPECTED: 1.00) | ||
# RES <I**2>/ <I**3>/ <I**4>/ | # RES <I**2>/ <I**3>/ <I**4>/ | ||
2<I>**2 6<I>**3 24<I>**4 | 2<I>**2 6<I>**3 24<I>**4 | ||
239 15.250 0.987 0.789 0.570 | 239 15.250 0.987 0.789 0.570 | ||
467 9.703 1.206 1.460 1.793 | 467 9.703 1.206 1.460 1.793 | ||
| Line 687: | Line 686: | ||
1721 2.842 2.224 3.087 5.349 | 1721 2.842 2.224 3.087 5.349 | ||
22576 overall 1.357 1.835 2.670 | 22576 overall 1.357 1.835 2.670 | ||
======= CUMULATIVE INTENSITY DISTRIBUTION ======= | ======= CUMULATIVE INTENSITY DISTRIBUTION ======= | ||
DEFINITIONS: | DEFINITIONS: | ||
| Line 695: | Line 694: | ||
Nc(Z)exp = expected number of centric reflections with I <= Z*<I> | Nc(Z)exp = expected number of centric reflections with I <= Z*<I> | ||
Nc(Z)obs = observed number of centric reflections with I <= Z*<I> | Nc(Z)obs = observed number of centric reflections with I <= Z*<I> | ||
Nc(Z)obs/Nc(Z)exp versus resolution and Z (0.1-1.0) | Nc(Z)obs/Nc(Z)exp versus resolution and Z (0.1-1.0) | ||
# RES 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0 | # RES 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0 | ||
138 15.250 1.08 1.07 1.06 1.03 1.04 1.10 1.09 1.12 1.08 1.09 | 138 15.250 1.08 1.07 1.06 1.03 1.04 1.10 1.09 1.12 1.08 1.09 | ||
154 9.703 1.10 1.13 1.04 1.07 1.07 1.10 1.09 1.11 1.13 1.14 | 154 9.703 1.10 1.13 1.04 1.07 1.07 1.10 1.09 1.11 1.13 1.14 | ||
| Line 721: | Line 720: | ||
147 2.842 1.73 1.32 1.14 1.05 1.02 0.97 0.93 0.92 0.93 0.95 | 147 2.842 1.73 1.32 1.14 1.05 1.02 0.97 0.93 0.92 0.93 0.95 | ||
2918 overall 1.07 1.02 1.01 1.01 1.00 1.00 1.00 1.01 1.01 1.01 | 2918 overall 1.07 1.02 1.01 1.01 1.00 1.00 1.00 1.01 1.01 1.01 | ||
Na(Z)obs/Na(Z)exp versus resolution and Z (0.1-1.0) | Na(Z)obs/Na(Z)exp versus resolution and Z (0.1-1.0) | ||
# RES 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0 | # RES 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0 | ||
239 15.250 0.70 0.69 0.90 0.86 0.83 0.87 0.88 0.85 0.82 0.85 | 239 15.250 0.70 0.69 0.90 0.86 0.83 0.87 0.88 0.85 0.82 0.85 | ||
467 9.703 1.01 0.96 0.97 0.98 1.01 0.99 0.97 0.97 0.99 1.01 | 467 9.703 1.01 0.96 0.97 0.98 1.01 0.99 0.97 0.97 0.99 1.01 | ||
| Line 746: | Line 745: | ||
1721 2.842 3.33 1.91 1.44 1.21 1.08 1.00 0.95 0.92 0.90 0.90 | 1721 2.842 3.33 1.91 1.44 1.21 1.08 1.00 0.95 0.92 0.90 0.90 | ||
22576 overall 1.81 1.35 1.23 1.16 1.11 1.08 1.06 1.04 1.03 1.02 | 22576 overall 1.81 1.35 1.23 1.16 1.11 1.08 1.06 1.04 1.03 1.02 | ||
List of 61 reflections *NOT* obeying Wilson distribution (Z>8) | List of 61 reflections *NOT* obeying Wilson distribution (Z>8) | ||
h k l RES Z Intensity Sigma | h k l RES Z Intensity Sigma | ||
8 23 3 3.78 13.24 0.1267E+05 0.1568E+03 "alien" | 8 23 3 3.78 13.24 0.1267E+05 0.1568E+03 "alien" | ||
1 28 19 2.92 12.75 0.1290E+04 0.7791E+02 "alien" | 1 28 19 2.92 12.75 0.1290E+04 0.7791E+02 "alien" | ||
| Line 813: | Line 812: | ||
4 31 0 2.96 8.08 0.1465E+04 0.1498E+03 "alien" | 4 31 0 2.96 8.08 0.1465E+04 0.1498E+03 "alien" | ||
4 26 2 3.51 8.06 0.4492E+04 0.1261E+03 "alien" | 4 26 2 3.51 8.06 0.4492E+04 0.1261E+03 "alien" | ||
List of 61 reflections *NOT* obeying Wilson distribution (sorted by resolution) | List of 61 reflections *NOT* obeying Wilson distribution (sorted by resolution) | ||
Ice rings could occur at (Angstrom): | Ice rings could occur at (Angstrom): | ||
3.897,3.669,3.441, 2.671,2.249,2.072, 1.948,1.918,1.883,1.721 | 3.897,3.669,3.441, 2.671,2.249,2.072, 1.948,1.918,1.883,1.721 | ||
h k l RES Z Intensity Sigma | h k l RES Z Intensity Sigma | ||
6 32 5 2.82 11.69 0.8036E+03 0.1084E+03 | 6 32 5 2.82 11.69 0.8036E+03 0.1084E+03 | ||
10 28 17 2.84 12.56 0.8635E+03 0.7543E+02 | 10 28 17 2.84 12.56 0.8635E+03 0.7543E+02 | ||
| Line 882: | Line 881: | ||
10 8 5 6.89 8.27 0.1432E+05 0.1589E+03 | 10 8 5 6.89 8.27 0.1432E+05 0.1589E+03 | ||
3 8 3 10.44 8.13 0.4689E+05 0.4900E+03 | 3 8 3 10.44 8.13 0.4689E+05 0.4900E+03 | ||
cpu time used 17.5 sec | cpu time used 17.5 sec | ||
elapsed wall-clock time 7.4 sec | elapsed wall-clock time 7.4 sec | ||
Revision as of 14:16, 29 February 2008
XDS.INP
!JOB=XYCORR INIT COLSPOT IDXREF DEFPIX INTEGRATE CORRECT JOB=INTEGRATE CORRECT ! for this experiment: ORGX= 1536 ORGY= 1536 DETECTOR_DISTANCE=420 OSCILLATION_RANGE=1 X-RAY_WAVELENGTH=0.979224 NAME_TEMPLATE_OF_DATA_FRAMES=../../ssrl/11258_1_???.img DATA_RANGE=1 90 SPOT_RANGE=1 90 BACKGROUND_RANGE=1 10 SPACE_GROUP_NUMBER=19 UNIT_CELL_CONSTANTS= 92 92. 119.3 90.0 90.0 90. FRIEDEL'S_LAW=TRUE ! STRICT_ABSORPTION_CORRECTION=TRUE ! parameters with changes wrt default values: TRUSTED_REGION=0.00 1.35 VALUE_RANGE_FOR_TRUSTED_DETECTOR_PIXELS=8000. 30000. MINIMUM_ZETA=0.05 INCLUDE_RESOLUTION_RANGE=50 2.8 STRONG_PIXEL=6 REFINE(INTEGRATE)=CELL BEAM ORIENTATION MAXIMUM_NUMBER_OF_PROCESSORS=4 ! parameters specifically for this detector and beamline: DETECTOR= ADSC MINIMUM_VALID_PIXEL_VALUE= 1 OVERLOAD= 65000 NX= 3072 NY= 3072 QX= 0.102588 QY= 0.102588 DIRECTION_OF_DETECTOR_X-AXIS=1 0 0 DIRECTION_OF_DETECTOR_Y-AXIS=0 1 0 INCIDENT_BEAM_DIRECTION=0 0 1 ROTATION_AXIS=1 0 0 FRACTION_OF_POLARIZATION=0.98 POLARIZATION_PLANE_NORMAL=0 1 0
CORRECT.LP
***** CORRECT ***** (VERSION December 6, 2007) 27-Feb-2008
INPUT PARAMETER VALUES
----------------------
SPACE_GROUP_NUMBER= 19
UNIT_CELL_CONSTANTS= 92.00 92.00 119.30 90.000 90.000 90.000
FRIEDEL'S_LAW=TRUE
PROFILE_FITTING= TRUE
OVERLOAD= 65000 MINPK= 75.0 WFAC1= 1.0
INCLUDE_RESOLUTION_RANGE= 50.000 2.800
NAME_TEMPLATE_OF_DATA_FRAMES=../../ssrl/11258_1_???.img
DATA_RANGE= 1 90
ROTATION_AXIS= 0.999995 0.001780 -0.002428
OSCILLATION_RANGE= 1.000000
STARTING_ANGLE= 0.000 STARTING_FRAME= 1
X-RAY_WAVELENGTH= 0.979224
INCIDENT_BEAM_DIRECTION= -0.000556 0.000567 1.021217
FRACTION_OF_POLARIZATION= 0.980
POLARIZATION_PLANE_NORMAL= 0.000000 1.000000 0.000000
AIR= 0.00032
SILICON= 3.703798 SENSOR_THICKNESS= 0.000000
DETECTOR=ADSC
DIRECTION_OF_DETECTOR_X-AXIS= 1.00000 0.00000 0.00000
DIRECTION_OF_DETECTOR_Y-AXIS= 0.00000 1.00000 0.00000
DETECTOR_DISTANCE= 420.690
ORGX= 1537.26 ORGY= 1533.77
NX= 3072 NY= 3072 QX= 0.102590 QY= 0.102590
BEAM_DIVERGENCE_E.S.D.= 0.050
REFLECTING_RANGE_E.S.D.= 0.306
MINIMUM_ZETA= 0.050
MAXIMUM_ERROR_OF_SPOT_POSITION= 3.0
REFLECTIONS/CORRECTION_FACTOR= 50
CORRECTIONS= DECAY MODULATION ABSORPTION
REFERENCE_DATA_SET=
***** 4 EQUIVALENT POSITIONS IN SPACE GROUP # 19 *****
If x',y',z' is an equivalent position to x,y,z, then
x'=x*ML(1)+y*ML( 2)+z*ML( 3)+ML( 4)/12.0
y'=x*ML(5)+y*ML( 6)+z*ML( 7)+ML( 8)/12.0
z'=x*ML(9)+y*ML(10)+z*ML(11)+ML(12)/12.0
# 1 2 3 4 5 6 7 8 9 10 11 12
1 1 0 0 0 0 1 0 0 0 0 1 0
2 -1 0 0 6 0 -1 0 0 0 0 1 6
3 1 0 0 6 0 -1 0 6 0 0 -1 0
4 -1 0 0 0 0 1 0 6 0 0 -1 6
NUMBER OF UNIQUE REFLECTIONS IN FILE "REMOVE.HKL" 1
93203 REFLECTIONS ON FILE "INTEGRATE.HKL"
0 REFLECTIONS INCOMPLETE OR OUTSIDE IMAGE RANGE 1 ... 90
16 OVERLOADED REFLECTIONS (IGNORED)
14 REFLECTIONS OUTSIDE ACCEPTED RESOLUTION RANGES
OR TOO CLOSE TO ROTATION AXIS (IGNORED)
4 REFLECTIONS REJECTED AS REQUESTED FROM FILE "REMOVE.HKL"
93169 REFLECTIONS ACCEPTED
******************************************************************************
REFINEMENT OF DIFFRACTION PARAMETERS USING ALL IMAGES
******************************************************************************
REFINED PARAMETERS: DISTANCE BEAM ORIENTATION CELL AXIS
USING 39648 INDEXED SPOTS
STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.10
STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.18
CRYSTAL MOSAICITY (DEGREES) 0.306
DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.000581 0.000533 1.021217
DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1535.05 1536.05
DETECTOR ORIGIN (PIXELS) AT 1537.38 1533.91
CRYSTAL TO DETECTOR DISTANCE (mm) 420.22
LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000
LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000
LAB COORDINATES OF ROTATION AXIS 0.999996 0.001742 -0.002440
COORDINATES OF UNIT CELL A-AXIS -10.476 0.752 91.308
COORDINATES OF UNIT CELL B-AXIS 39.171 83.711 3.805
COORDINATES OF UNIT CELL C-AXIS -107.487 50.876 -12.751
REC. CELL PARAMETERS 0.010880 0.010811 0.008361 90.000 90.000 90.000
UNIT CELL PARAMETERS 91.910 92.500 119.601 90.000 90.000 90.000
E.S.D. OF CELL PARAMETERS 2.7E-01 2.5E-01 3.0E-01 0.0E+00 0.0E+00 0.0E+00
SPACE GROUP NUMBER 19
THE DATA COLLECTION STATISTICS REPORTED BELOW ASSUMES:
SPACE_GROUP_NUMBER= 19
UNIT_CELL_CONSTANTS= 91.91 92.50 119.60 90.000 90.000 90.000
******************************************************************************
MEAN INTENSITY AS FUNCTION OF SPINDLE POSITION WITHIN DATA IMAGE
******************************************************************************
This statistics could serve as a diagnostic tool for detecting
shutter problems (suggested by Kay Diederichs).
Data are corrected for this effect if PATCH_SHUTTER_PROBLEM=TRUE in XDS.INP.
===> Selected : PATCH_SHUTTER_PROBLEM=FALSE
INTERVAL = Angular interval in units of the oscillation range
covered by a data image.
NUMBER = Number of reflections in each interval
INTENSITY= Mean intensity of the reflections in each interval
FACTOR = Correction factor applied to intensities;
INTENSITY(overall)/INTENSITY(interval)
INTERVAL NUMBER INTENSITY FACTOR
-0.05 0.05 9154 1012.987 1.008
0.05 0.15 9079 1056.109 0.967
0.15 0.25 9331 999.399 1.022
0.25 0.35 9440 1038.984 0.983
0.35 0.45 9455 1026.674 0.995
0.45 0.55 9450 1040.506 0.982
0.55 0.65 9364 1042.146 0.980
0.65 0.75 9399 1011.055 1.010
0.75 0.85 9125 1008.072 1.013
0.85 0.95 9372 979.219 1.043
-0.05 0.95 93169 1021.500 1.000
******************************************************************************
CORRECTION FACTORS AS FUNCTION OF IMAGE NUMBER & RESOLUTION
******************************************************************************
RECIPROCAL CORRECTION FACTORS FOR INPUT DATA SETS MERGED TO
OUTPUT FILE: XDS_ASCII.HKL
THE CALCULATIONS ASSUME FRIEDEL'S_LAW= TRUE
TOTAL NUMBER OF CORRECTION FACTORS DEFINED 360
DEGREES OF FREEDOM OF CHI^2 FIT 24510.3
CHI^2-VALUE OF FIT OF CORRECTION FACTORS 0.947
NUMBER OF CYCLES CARRIED OUT 4
CORRECTION FACTORS for visual inspection with VIEW DECAY.pck
INPUT_FILE=INTEGRATE.HKL
XMIN= 0.2 XMAX= 89.8 NXBIN= 18
YMIN= 0.00051 YMAX= 0.12721 NYBIN= 20
NUMBER OF REFLECTIONS USED FOR DETERMINING CORRECTION FACTORS 42746
******************************************************************************
CORRECTION FACTORS AS FUNCTION OF X (fast) & Y(slow) IN THE DETECTOR PLANE
******************************************************************************
RECIPROCAL CORRECTION FACTORS FOR INPUT DATA SETS MERGED TO
OUTPUT FILE: XDS_ASCII.HKL
THE CALCULATIONS ASSUME FRIEDEL'S_LAW= TRUE
TOTAL NUMBER OF CORRECTION FACTORS DEFINED 841
DEGREES OF FREEDOM OF CHI^2 FIT 28165.9
CHI^2-VALUE OF FIT OF CORRECTION FACTORS 0.922
NUMBER OF CYCLES CARRIED OUT 5
CORRECTION FACTORS for visual inspection with VIEW MODPIX.pck
INPUT_FILE=INTEGRATE.HKL
XMIN= 51.3 XMAX= 3021.3 NXBIN= 29
YMIN= 37.9 YMAX= 3035.5 NYBIN= 29
NUMBER OF REFLECTIONS USED FOR DETERMINING CORRECTION FACTORS 42746
******************************************************************************
CORRECTION FACTORS AS FUNCTION OF IMAGE NUMBER & DETECTOR SURFACE POSITION
******************************************************************************
RECIPROCAL CORRECTION FACTORS FOR INPUT DATA SETS MERGED TO
OUTPUT FILE: XDS_ASCII.HKL
THE CALCULATIONS ASSUME FRIEDEL'S_LAW= TRUE
TOTAL NUMBER OF CORRECTION FACTORS DEFINED 234
DEGREES OF FREEDOM OF CHI^2 FIT 27390.0
CHI^2-VALUE OF FIT OF CORRECTION FACTORS 0.921
NUMBER OF CYCLES CARRIED OUT 4
CORRECTION FACTORS for visual inspection with VIEW ABSORP.pck
INPUT_FILE=INTEGRATE.HKL
XMIN= 0.2 XMAX= 89.8 NXBIN= 18
DETECTOR_SURFACE_POSITION= 1536 1537
DETECTOR_SURFACE_POSITION= 2041 2046
DETECTOR_SURFACE_POSITION= 1032 2046
DETECTOR_SURFACE_POSITION= 1032 1028
DETECTOR_SURFACE_POSITION= 2041 1028
DETECTOR_SURFACE_POSITION= 2678 2014
DETECTOR_SURFACE_POSITION= 2009 2689
DETECTOR_SURFACE_POSITION= 1063 2689
DETECTOR_SURFACE_POSITION= 395 2014
DETECTOR_SURFACE_POSITION= 395 1059
DETECTOR_SURFACE_POSITION= 1063 385
DETECTOR_SURFACE_POSITION= 2009 385
DETECTOR_SURFACE_POSITION= 2678 1059
NUMBER OF REFLECTIONS USED FOR DETERMINING CORRECTION FACTORS 42746
******************************************************************************
CORRECTION PARAMETERS FOR THE STANDARD ERROR OF REFLECTION INTENSITIES
******************************************************************************
The initial estimate v0(I) for the variance of the reflection intensity I
is replaced by v(I)=a*(v0(I)+b*I^2). The two constants a and b are chosen
for each input data set to minimize the discrepancies between v(I) and the
variance estimated from sample statistics of symmetry related reflections.
a b INPUT DATA SET
1.282E+00 -6.503E-05 INTEGRATE.HKL
******************************************************************************
STANDARD ERROR OF REFLECTION INTENSITIES AS FUNCTION OF RESOLUTION
FOR DATA SET XDS_ASCII.HKL
******************************************************************************
I/Sigma = mean intensity/Sigma of a reflection in shell
Chi^2 = goodness of fit between sample variances of
symmetry-related intensities and their errors
(Chi^2 = 1 for perfect agreement)
R-FACTOR
observed = (SUM(ABS(I(h,i)-I(h))))/(SUM(I(h,i)))
expected = expected R-FACTOR derived from Sigma(I)
NUMBER = number of reflections in resolution shell
used for calculation of R-FACTOR
ACCEPTED = number of accepted reflections
REJECTED = number of rejected reflections (MISFITS),
recognized by comparison with symmetry-related
reflections.
RESOLUTION RANGE I/Sigma Chi^2 R-FACTOR R-FACTOR NUMBER ACCEPTED REJECTED
observed expected
44.070 23.690 39.35 1.02 1.40 1.45 103 108 7
23.690 18.111 33.95 0.97 1.48 1.61 192 195 1
18.111 15.222 38.34 0.96 1.48 1.51 222 226 2
15.222 13.384 36.38 0.96 1.50 1.57 283 287 3
13.384 12.083 37.95 0.94 1.48 1.55 305 312 2
12.083 11.100 37.41 0.90 1.39 1.56 335 342 4
11.100 10.323 35.60 1.02 1.42 1.56 360 365 4
10.323 9.690 35.81 0.98 1.49 1.61 412 420 1
9.690 9.160 31.20 1.03 1.77 1.78 374 380 6
9.160 8.709 30.98 1.03 1.74 1.74 457 466 5
8.709 8.318 30.18 0.88 1.79 1.86 448 454 1
8.318 7.976 27.93 1.01 2.00 1.97 470 476 4
7.976 7.673 22.86 1.10 2.68 2.50 423 433 9
7.673 7.402 24.43 0.92 2.19 2.27 528 538 8
7.402 7.158 18.37 0.95 2.96 3.01 475 481 5
7.158 6.936 18.39 1.19 3.13 2.96 547 554 4
6.936 6.734 16.16 1.16 3.72 3.51 578 585 6
6.734 6.548 16.50 1.16 3.72 3.46 528 538 6
6.548 6.377 15.02 0.96 3.78 3.92 637 645 2
6.377 6.219 16.55 1.14 3.96 3.58 585 591 3
6.219 6.072 15.82 1.04 3.87 3.75 605 610 1
6.072 5.935 14.68 1.04 4.07 4.04 640 647 6
5.935 5.807 15.66 1.14 4.17 3.96 670 676 4
5.807 5.687 14.31 1.14 4.35 4.13 626 636 6
5.687 5.574 15.53 0.99 3.87 3.88 737 744 5
5.574 5.467 15.85 0.98 3.70 3.76 674 679 4
5.467 5.367 14.65 0.94 3.84 3.91 677 683 9
5.367 5.271 14.11 1.04 4.17 4.09 782 786 8
5.271 5.181 14.55 1.07 4.41 4.21 675 682 2
5.181 5.095 14.94 1.01 4.13 4.08 777 783 11
5.095 5.013 15.60 0.96 3.77 3.88 754 759 4
5.013 4.935 15.51 0.97 3.70 3.76 786 791 4
4.935 4.861 15.37 0.98 3.87 3.96 747 750 7
4.861 4.790 13.71 1.13 4.76 4.50 802 808 9
4.790 4.721 15.16 0.96 3.92 3.91 857 860 5
4.721 4.656 13.70 0.93 4.06 4.23 801 805 4
4.656 4.594 13.57 0.96 4.31 4.32 822 828 2
4.594 4.533 13.13 0.90 4.14 4.42 917 924 3
4.533 4.475 12.20 1.03 4.98 4.94 860 862 7
4.475 4.420 11.77 0.92 4.99 5.20 797 803 1
4.420 4.366 11.43 0.94 5.09 5.22 926 930 4
4.366 4.314 10.63 1.00 5.92 5.81 864 868 7
4.314 4.264 9.74 1.02 6.34 6.31 940 943 3
4.264 4.216 9.75 0.96 6.18 6.46 874 876 1
4.216 4.169 9.54 1.02 6.20 6.18 983 991 6
4.169 4.124 8.70 1.03 7.48 7.37 946 949 5
4.124 4.080 8.26 0.96 7.37 7.55 937 938 2
4.080 4.038 8.94 1.01 6.85 7.01 974 975 11
4.038 3.997 8.11 0.98 7.39 7.61 958 964 1
3.997 3.957 8.17 1.05 7.72 7.51 979 986 4
3.957 3.918 7.55 1.01 8.23 8.20 1047 1050 3
3.918 3.881 6.96 1.22 10.37 9.42 925 926 45
3.881 3.844 6.59 1.00 9.93 9.99 936 939 18
3.844 3.809 5.98 1.18 11.82 10.71 1096 1102 2
3.809 3.774 6.70 0.99 9.40 9.42 1009 1013 6
3.774 3.741 5.99 0.97 10.67 10.83 1029 1031 4
3.741 3.708 5.93 1.04 11.00 10.81 1070 1073 5
3.708 3.676 5.66 1.06 11.70 11.34 998 1000 3
3.676 3.645 5.82 1.28 12.84 11.04 1099 1104 59
3.645 3.615 4.32 1.10 15.73 14.98 974 976 11
3.615 3.585 4.58 1.01 14.12 14.07 1176 1181 6
3.585 3.556 4.28 0.98 15.29 15.45 1017 1021 1
3.556 3.528 4.83 0.92 12.98 13.50 1109 1113 0
3.528 3.501 4.22 1.01 15.74 15.50 1084 1089 7
3.501 3.474 3.63 0.99 17.63 18.05 1167 1172 6
3.474 3.448 3.66 1.01 17.31 17.40 1125 1129 6
3.448 3.422 3.17 1.10 21.72 20.55 1054 1057 43
3.422 3.397 2.84 1.02 23.72 23.28 1149 1154 11
3.397 3.372 2.79 0.99 23.20 23.36 1181 1185 4
3.372 3.348 2.61 0.99 24.74 24.91 1134 1139 7
3.348 3.325 2.38 1.00 28.04 27.80 1140 1144 2
3.325 3.302 2.29 1.04 29.31 28.87 1204 1210 2
3.302 3.279 2.21 0.94 29.01 29.94 1168 1173 9
3.279 3.257 2.09 0.97 30.80 31.25 1228 1229 1
3.257 3.235 1.83 0.99 37.69 36.91 1226 1230 1
3.235 3.214 1.64 0.99 39.75 39.92 1175 1178 2
3.214 3.193 1.45 0.98 45.08 45.87 1250 1253 5
3.193 3.173 1.49 1.03 45.04 44.77 1166 1169 3
3.173 3.153 1.53 0.98 43.60 43.04 1253 1258 8
3.153 3.133 1.24 0.90 50.73 53.83 1257 1260 3
3.133 3.114 1.31 0.98 50.73 51.08 1281 1287 7
3.114 3.095 1.19 0.89 52.60 55.93 1187 1189 5
3.095 3.076 1.02 1.00 64.64 64.28 1245 1249 8
3.076 3.058 1.16 0.90 55.87 59.00 1267 1270 3
3.058 3.040 1.04 0.98 63.74 63.95 1339 1346 3
3.040 3.022 0.97 0.96 66.98 68.48 1254 1260 6
3.022 3.005 1.01 0.99 67.68 67.03 1334 1340 6
3.005 2.988 0.75 0.92 83.71 89.16 1247 1250 4
2.988 2.971 0.77 0.91 85.16 88.26 1319 1323 7
2.971 2.955 0.70 1.00 98.37 97.33 1317 1319 4
2.955 2.939 0.71 0.91 88.71 93.89 1344 1353 2
2.939 2.923 0.61 1.03 112.42 110.37 1341 1343 3
2.923 2.907 0.66 0.96 101.96 102.65 1288 1293 6
2.907 2.891 0.57 0.98 116.59 117.26 1363 1366 2
2.891 2.876 0.52 0.97 131.06 130.84 1354 1360 10
2.876 2.861 0.56 0.93 113.17 118.44 1343 1346 1
2.861 2.847 0.48 0.98 137.07 138.14 1348 1353 8
2.847 2.832 0.43 0.92 145.59 151.50 1388 1394 5
2.832 2.818 0.34 0.94 186.77 193.71 1389 1393 3
2.818 2.804 0.26 1.24 294.81 263.41 952 977 8
--------------------------------------------------------------------------
44.070 2.804 7.21 1.00 9.49 9.51 91995 92501 613
... many lines deleted ...
******************************************************************************
STATISTICS OF SAVED DATA SET "XDS_ASCII.HKL" (DATA_RANGE= 1 90)
FILE TYPE: XDS_ASCII MERGE=FALSE FRIEDEL'S_LAW=TRUE
******************************************************************************
REFLECTIONS OF TYPE H,0,0 0,K,0 0,0,L OR EXPECTED TO BE ABSENT (*)
--------------------------------------------------------------------
H K L RESOLUTION INTENSITY SIGMA INTENSITY/SIGMA #OBSERVED
0 0 3 39.867 0.5174E+00 0.6482E+01 0.08 1*
0 0 5 23.920 0.4996E+01 0.7620E+01 0.66 2*
0 0 6 19.933 0.6190E+03 0.1396E+02 44.32 2
0 0 7 17.086 -0.1305E+02 0.1107E+02 -1.18 2*
0 0 9 13.289 -0.2173E+02 0.1470E+02 -1.48 2*
0 0 10 11.960 0.7181E+04 0.1091E+03 65.81 2
0 0 11 10.873 0.2530E+02 0.1737E+02 1.46 2*
0 0 12 9.967 0.5803E+04 0.9009E+02 64.41 2
0 0 13 9.200 -0.6544E+02 0.2113E+02 -3.10 2*
0 0 14 8.543 0.6052E+04 0.9497E+02 63.73 2
0 0 15 7.973 -0.3646E+02 0.2368E+02 -1.54 2*
0 0 16 7.475 0.6256E+04 0.9921E+02 63.06 2
0 0 17 7.035 -0.2336E+02 0.2612E+02 -0.89 2*
0 0 18 6.644 0.7753E+04 0.1212E+03 63.96 2
0 0 19 6.295 -0.2676E+02 0.2756E+02 -0.97 2*
0 0 20 5.980 0.1719E+03 0.3076E+02 5.59 2
0 0 21 5.695 0.8919E+01 0.3036E+02 0.29 2*
0 0 22 5.436 0.3047E+03 0.3271E+02 9.32 2
0 0 23 5.200 -0.6834E+02 0.3267E+02 -2.09 2*
0 0 24 4.983 0.1483E+05 0.2272E+03 65.25 2
0 0 25 4.784 -0.9750E+01 0.6060E+02 -0.16 1*
0 0 26 4.600 0.7083E+03 0.6799E+02 10.42 1
0 0 27 4.430 0.2318E+02 0.6789E+02 0.34 1*
0 0 28 4.271 0.5060E+03 0.7288E+02 6.94 1
0 0 29 4.124 -0.9670E+02 0.7850E+02 -1.23 1*
0 0 30 3.987 -0.6618E+02 0.8048E+02 -0.82 1
0 0 31 3.858 0.1690E+02 0.9250E+02 0.18 1*
0 0 32 3.738 0.4371E+03 0.9388E+02 4.66 1
0 0 33 3.624 0.3605E+02 0.9213E+02 0.39 1*
0 0 34 3.518 0.1544E+03 0.9868E+02 1.56 1
0 0 36 3.322 0.1404E+03 0.1058E+03 1.33 1
0 0 37 3.232 -0.1526E+03 0.1029E+03 -1.48 1*
0 0 38 3.147 0.8853E+02 0.1020E+03 0.87 1
0 0 39 3.067 0.1316E+03 0.1020E+03 1.29 1*
0 0 40 2.990 -0.9042E+02 0.1037E+03 -0.87 1
0 0 41 2.917 -0.1498E+03 0.1036E+03 -1.45 1*
0 0 42 2.848 -0.4355E+02 0.1027E+03 -0.42 1
0 9 0 10.278 0.4072E+02 0.3554E+02 1.15 1*
0 10 0 9.250 0.8521E+04 0.1869E+03 45.60 1
0 11 0 8.409 -0.1942E+02 0.4328E+02 -0.45 1*
0 12 0 7.708 0.8157E+04 0.1835E+03 44.44 1
0 14 0 6.607 0.1480E+03 0.7304E+02 2.03 1
0 15 0 6.167 -0.8455E+02 0.7133E+02 -1.19 1*
0 16 0 5.781 0.2211E+05 0.4768E+03 46.37 1
0 17 0 5.441 -0.6928E+02 0.8189E+02 -0.85 1*
0 18 0 5.139 0.3331E+04 0.1168E+03 28.51 1
0 19 0 4.868 0.3919E+02 0.8683E+02 0.45 1*
0 20 0 4.625 0.3946E+04 0.1446E+03 27.30 1
0 21 0 4.405 0.1783E+03 0.1081E+03 1.65 1*
0 22 0 4.205 0.2261E+04 0.1308E+03 17.28 1
0 23 0 4.022 0.7688E+02 0.9710E+02 0.79 1*
0 24 0 3.854 0.3609E+03 0.1353E+03 2.67 1
0 25 0 3.700 0.2018E+01 0.1427E+03 0.01 1*
0 26 0 3.558 0.2500E+04 0.1471E+03 16.99 1
0 27 0 3.426 -0.4261E+02 0.1556E+03 -0.27 1*
0 28 0 3.304 -0.6253E+02 0.1391E+03 -0.45 1
0 29 0 3.190 0.5868E+02 0.1390E+03 0.42 1*
0 30 0 3.083 0.3625E+03 0.1462E+03 2.48 1
0 31 0 2.984 0.3542E+03 0.1483E+03 2.39 1*
0 32 0 2.891 0.1454E+02 0.1375E+03 0.11 1
3 0 0 30.637 0.1381E+02 0.1801E+02 0.77 1*
4 0 0 22.978 0.6212E+04 0.1353E+03 45.90 1
5 0 0 18.382 -0.2086E+01 0.2963E+02 -0.07 1*
6 0 0 15.318 0.2728E+03 0.4140E+02 6.59 1
7 0 0 13.130 0.3516E+02 0.4792E+02 0.73 1*
8 0 0 11.489 0.4765E+03 0.5469E+02 8.71 1
9 0 0 10.212 0.2917E+02 0.6383E+02 0.46 1*
10 0 0 9.191 0.1753E+03 0.6959E+02 2.52 1
11 0 0 8.355 0.2767E+03 0.7152E+02 3.87 1*
12 0 0 7.659 0.8066E+04 0.1996E+03 40.40 1
13 0 0 7.070 0.2387E+02 0.8670E+02 0.28 1*
14 0 0 6.565 0.7111E+04 0.1940E+03 36.66 1
15 0 0 6.127 -0.1323E+03 0.9500E+02 -1.39 1*
16 0 0 5.744 0.8265E+03 0.1176E+03 7.03 1
17 0 0 5.406 -0.1760E+03 0.1243E+03 -1.42 1*
18 0 0 5.106 0.1847E+04 0.1253E+03 14.75 1
19 0 0 4.837 0.2511E+03 0.1344E+03 1.87 1*
20 0 0 4.596 0.6089E+04 0.2144E+03 28.40 1
21 0 0 4.377 -0.2637E+02 0.1601E+03 -0.16 1*
22 0 0 4.178 0.3734E+04 0.1883E+03 19.83 1
23 0 0 3.996 -0.1050E+03 0.1816E+03 -0.58 1*
24 0 0 3.830 0.3221E+03 0.1836E+03 1.75 1
25 0 0 3.676 0.3247E+03 0.1723E+03 1.89 1*
26 0 0 3.535 0.3238E+04 0.2289E+03 14.14 1
27 0 0 3.404 -0.1767E+03 0.1900E+03 -0.93 1*
28 0 0 3.283 0.4607E+03 0.1895E+03 2.43 1
29 0 0 3.169 -0.1339E+03 0.1937E+03 -0.69 1*
30 0 0 3.064 0.1309E+02 0.1682E+03 0.08 1
31 0 0 2.965 0.3859E+03 0.1741E+03 2.22 1*
32 0 0 2.872 0.1810E+03 0.1707E+03 1.06 1
AVERAGE INTENSITY FOR 55 REFLECTIONS WHICH SHOULD
BE SYSTEMATICALLY ABSENT IS 0.9% OF MEAN INTENSITY
COMPLETENESS AND QUALITY OF DATA SET
------------------------------------
R-FACTOR
observed = (SUM(ABS(I(h,i)-I(h))))/(SUM(I(h,i)))
expected = expected R-FACTOR derived from Sigma(I)
COMPARED = number of reflections used for calculating R-FACTOR
I/SIGMA = mean of intensity/Sigma(I) of unique reflections
(after merging symmetry-related observations)
Sigma(I) = standard deviation of reflection intensity I
estimated from sample statistics
R-meas = redundancy independent R-factor (intensities)
Rmrgd-F = quality of amplitudes (F) of this data set
For definition of R-meas and Rmrgd-F see
Diederichs & Karplus (1997), Nature Struct. Biol. 4, 269-275.
Anomal = mean correlation factor between two random subsets
Corr of anomalous intensity differences
SigAno = mean anomalous difference in units of its estimated
standard deviation (|F(+)-F(-)|/Sigma). F(+), F(-)
are structure factor estimates obtained from the
merged intensity observations in each parity class.
Nano = Number of unique reflections used to calculate
Anomal_Corr & SigAno. At least two observations
for each (+ and -) parity are required.
SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 AS FUNCTION OF RESOLUTION
RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F Anomal SigAno Nano
LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr
8.28 3595 1079 1102 97.9% 1.5% 1.6% 3530 61.45 1.8% 1.5% -1% 0.754 619
5.91 6227 1805 1816 99.4% 3.2% 3.1% 6143 33.59 3.8% 4.2% -1% 0.834 1004
4.84 8092 2270 2282 99.5% 4.0% 4.0% 8028 28.20 4.7% 4.6% -2% 0.808 1277
4.20 9617 2655 2659 99.8% 4.9% 5.0% 9570 23.01 5.8% 6.5% -3% 0.754 1509
3.76 10997 3018 3028 99.7% 8.4% 8.3% 10955 14.59 9.9% 11.4% -3% 0.789 1678
3.43 12011 3279 3287 99.8% 14.4% 14.0% 11972 8.93 16.9% 20.2% -6% 0.771 1805
3.18 13159 3574 3584 99.7% 30.1% 30.1% 13113 4.26 35.2% 44.0% 0% 0.737 1981
2.97 14134 3826 3830 99.9% 59.3% 60.7% 14085 2.14 69.4% 82.6% -2% 0.689 2087
2.80 14641 3986 4062 98.1% 123.4% 124.4% 14571 1.04 144.4% 163.9% -3% 0.656 2130
total 92473 25492 25650 99.4% 9.5% 9.5% 91967 13.84 11.1% 21.8% -3% 0.744 14090
SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= 0.0 AS FUNCTION OF RESOLUTION
RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F Anomal SigAno Nano
LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr
8.28 3581 1073 1102 97.4% 1.5% 1.6% 3517 61.80 1.8% 1.4% -1% 0.755 618
5.91 6142 1774 1816 97.7% 3.2% 3.1% 6064 34.19 3.8% 3.8% -1% 0.839 995
4.84 7993 2236 2282 98.0% 4.0% 3.9% 7933 28.64 4.7% 4.4% -2% 0.813 1264
4.20 9386 2582 2659 97.1% 4.8% 4.9% 9345 23.68 5.7% 5.8% -3% 0.765 1479
3.76 10461 2866 3028 94.6% 8.1% 7.9% 10423 15.41 9.5% 9.6% -3% 0.809 1612
3.43 11335 3084 3287 93.8% 13.6% 13.2% 11305 9.54 15.9% 17.0% -6% 0.792 1717
3.18 11653 3156 3584 88.1% 26.4% 26.4% 11616 4.91 30.9% 33.4% -1% 0.785 1774
2.97 11398 3088 3830 80.6% 45.4% 46.6% 11366 2.83 53.2% 54.7% -3% 0.773 1701
2.80 10716 2903 4062 71.5% 77.8% 78.7% 10681 1.70 91.1% 87.9% -3% 0.762 1608
total 82665 22762 25650 88.7% 8.4% 8.4% 82250 15.59 9.8% 16.3% -3% 0.788 12768
SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= 3.0 AS FUNCTION OF RESOLUTION
RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F Anomal SigAno Nano
LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr
8.28 3515 1044 1102 94.7% 1.5% 1.6% 3455 63.47 1.8% 1.2% -1% 0.755 615
5.91 5784 1651 1816 90.9% 3.1% 3.0% 5718 36.62 3.6% 2.8% -1% 0.842 954
4.84 7487 2072 2282 90.8% 3.8% 3.7% 7444 30.78 4.4% 3.3% -3% 0.812 1197
4.20 8502 2322 2659 87.3% 4.5% 4.5% 8471 26.15 5.2% 4.1% -4% 0.761 1354
3.76 8901 2418 3028 79.9% 7.1% 6.9% 8877 17.97 8.3% 6.1% -3% 0.813 1404
3.43 8230 2230 3287 67.8% 10.5% 10.2% 8214 12.60 12.3% 8.5% -4% 0.804 1284
3.18 5778 1570 3584 43.8% 15.7% 15.6% 5766 8.45 18.3% 11.8% -3% 0.812 939
2.97 3732 1023 3830 26.7% 21.6% 22.4% 3728 5.91 25.4% 15.2% 0% 0.805 621
2.80 1484 406 4062 10.0% 27.3% 28.1% 1481 4.78 32.0% 18.0% -9% 0.768 263
total 53413 14736 25650 57.5% 5.4% 5.4% 53154 23.35 6.4% 5.6% -3% 0.800 8631
SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= 6.0 AS FUNCTION OF RESOLUTION
RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F Anomal SigAno Nano
LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr
8.28 3451 1018 1102 92.4% 1.5% 1.6% 3397 64.97 1.8% 1.2% -1% 0.754 607
5.91 5419 1541 1816 84.9% 2.9% 2.8% 5362 38.92 3.4% 2.5% -1% 0.838 903
4.84 7021 1933 2282 84.7% 3.6% 3.6% 6986 32.67 4.2% 2.9% -2% 0.817 1130
4.20 7583 2065 2659 77.7% 4.1% 4.1% 7559 28.85 4.8% 3.4% -5% 0.755 1215
3.76 7264 1972 3028 65.1% 6.1% 6.0% 7247 21.04 7.1% 4.7% -3% 0.808 1164
3.43 5928 1609 3287 49.0% 8.4% 8.2% 5918 15.78 9.9% 6.2% -4% 0.792 942
3.18 3028 833 3584 23.2% 10.8% 10.8% 3022 12.13 12.7% 7.4% -4% 0.792 510
2.97 1209 333 3830 8.7% 13.2% 13.9% 1208 9.49 15.5% 8.3% 4% 0.819 218
2.80 267 73 4062 1.8% 14.4% 16.0% 266 8.45 16.8% 8.9% -1% 0.729 57
total 41170 11377 25650 44.4% 4.3% 4.3% 40965 28.97 5.0% 3.8% -3% 0.795 6746
SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= 9.0 AS FUNCTION OF RESOLUTION
RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas Rmrgd-F Anomal SigAno Nano
LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr
8.28 3390 997 1102 90.5% 1.5% 1.6% 3341 66.18 1.8% 1.2% 0% 0.758 595
5.91 5098 1447 1816 79.7% 2.8% 2.7% 5045 40.97 3.3% 2.3% -1% 0.835 852
4.84 6492 1772 2282 77.7% 3.4% 3.4% 6462 34.96 4.0% 2.7% -3% 0.811 1052
4.20 6775 1845 2659 69.4% 3.8% 3.8% 6756 31.40 4.4% 2.9% -5% 0.743 1080
3.76 6021 1637 3028 54.1% 5.3% 5.3% 6007 23.84 6.3% 3.9% -5% 0.794 977
3.43 4229 1151 3287 35.0% 6.9% 6.8% 4222 19.08 8.1% 4.8% -5% 0.779 683
3.18 1720 476 3584 13.3% 8.3% 8.3% 1717 15.69 9.8% 5.5% 1% 0.813 305
2.97 517 144 3830 3.8% 9.7% 10.6% 517 12.33 11.4% 5.7% 5% 0.764 94
2.80 83 23 4062 0.6% 9.7% 12.2% 82 10.99 11.3% 6.7% 26% 0.737 18
total 34325 9492 25650 37.0% 3.7% 3.7% 34149 33.25 4.3% 3.0% -3% 0.788 5656
NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 93169
NUMBER OF REJECTED MISFITS 613
NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 55
NUMBER OF ACCEPTED OBSERVATIONS 92501
NUMBER OF UNIQUE ACCEPTED REFLECTIONS 25500
NUMBER OF REFLECTIONS SAVED ON "XDS_ASCII.HKL" 93169
(ACCEPTED OBSERVATIONS + REJECTED MISFITS + ABSENCES;
MISFITS are marked by -1*SIGMA(IOBS) in "XDS_ASCII.HKL")
******************************************************************************
WILSON STATISTICS OF DATA SET "XDS_ASCII.HKL"
******************************************************************************
Data is divided into resolution shells and a straight line
A - 2*B*SS is fitted to log, where
RES = mean resolution (Angstrom) in shell
SS = mean of (sin(THETA)/LAMBDA)**2 in shell
= mean reflection intensity in shell
BO = (A - log)/(2*SS)
# = number of reflections in resolution shell
WILSON LINE (using all data) : A= 8.829 B= 66.432 CORRELATION= 0.97
# RES SS log() BO
377 15.250 0.001 5.0796E+03 8.533 137.9
621 9.703 0.003 5.7678E+03 8.660 31.9
775 7.606 0.004 2.7459E+03 7.918 105.5
890 6.463 0.006 1.7327E+03 7.457 114.6
995 5.723 0.008 1.7080E+03 7.443 90.8
1118 5.183 0.009 1.8564E+03 7.526 70.0
1179 4.772 0.011 2.0006E+03 7.601 55.9
1272 4.448 0.013 1.7110E+03 7.445 54.8
1356 4.181 0.014 1.3723E+03 7.224 56.1
1404 3.957 0.016 1.2050E+03 7.094 54.3
1499 3.766 0.018 9.5740E+02 6.864 55.7
1561 3.599 0.019 7.8900E+02 6.671 55.9
1628 3.452 0.021 5.5704E+02 6.323 59.7
1670 3.322 0.023 3.9726E+02 5.985 62.8
1729 3.207 0.024 2.7650E+02 5.622 66.0
1791 3.103 0.026 1.9002E+02 5.247 69.0
1835 3.008 0.028 1.4356E+02 4.967 69.9
1926 2.921 0.029 1.0114E+02 4.617 71.9
1868 2.842 0.031 6.8722E+01 4.230 74.3
HIGHER ORDER MOMENTS OF WILSON DISTRIBUTION OF CENTRIC DATA
AS COMPARED WITH THEORETICAL VALUES. (EXPECTED: 1.00)
# RES <I**2>/ <I**3>/ <I**4>/
3**2 15**3 105**4
138 15.250 0.778 0.732 0.657
154 9.703 0.657 0.474 0.288
150 7.606 1.380 1.896 2.371
154 6.463 0.937 0.775 0.551
147 5.723 0.839 0.759 0.601
162 5.183 0.585 0.390 0.236
143 4.772 0.609 0.389 0.212
160 4.448 0.575 0.410 0.269
158 4.181 1.596 3.292 6.677
149 3.957 1.286 1.846 2.625
161 3.766 1.412 1.752 1.963
154 3.599 2.327 4.971 9.644
158 3.452 0.761 0.541 0.339
160 3.322 1.889 2.779 3.446
150 3.207 2.359 4.181 7.037
161 3.103 1.434 1.803 2.091
153 3.008 2.158 2.752 3.107
159 2.921 2.198 3.071 4.492
147 2.842 2.275 2.029 2.582
2918 overall 1.373 1.841 2.601
HIGHER ORDER MOMENTS OF WILSON DISTRIBUTION OF ACENTRIC DATA
AS COMPARED WITH THEORETICAL VALUES. (EXPECTED: 1.00)
# RES <I**2>/ <I**3>/ <I**4>/
2**2 6**3 24**4
239 15.250 0.987 0.789 0.570
467 9.703 1.206 1.460 1.793
625 7.606 1.061 1.168 1.275
736 6.463 1.087 1.209 1.332
848 5.723 1.082 1.198 1.320
956 5.183 1.154 1.356 1.569
1036 4.772 1.161 1.479 2.009
1112 4.448 1.191 1.414 1.647
1198 4.181 1.090 1.210 1.324
1255 3.957 1.196 1.520 1.929
1338 3.766 1.176 1.600 2.479
1407 3.599 1.128 1.381 1.669
1470 3.452 1.392 2.206 3.638
1510 3.322 1.324 1.880 2.579
1579 3.207 1.387 2.205 3.646
1630 3.103 1.393 1.907 2.657
1682 3.008 1.469 2.012 2.749
1767 2.921 1.733 2.670 4.617
1721 2.842 2.224 3.087 5.349
22576 overall 1.357 1.835 2.670
======= CUMULATIVE INTENSITY DISTRIBUTION =======
DEFINITIONS:
= mean reflection intensity
Na(Z)exp = expected number of acentric reflections with I <= Z*
Na(Z)obs = observed number of acentric reflections with I <= Z*
Nc(Z)exp = expected number of centric reflections with I <= Z*
Nc(Z)obs = observed number of centric reflections with I <= Z*
Nc(Z)obs/Nc(Z)exp versus resolution and Z (0.1-1.0)
# RES 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0
138 15.250 1.08 1.07 1.06 1.03 1.04 1.10 1.09 1.12 1.08 1.09
154 9.703 1.10 1.13 1.04 1.07 1.07 1.10 1.09 1.11 1.13 1.14
150 7.606 1.10 1.04 1.02 0.99 0.97 1.01 1.03 1.04 1.04 1.04
154 6.463 1.15 1.03 1.11 1.04 1.06 1.01 1.03 1.02 1.04 1.00
147 5.723 0.88 0.96 0.98 1.11 1.08 1.07 1.07 1.07 1.10 1.09
162 5.183 0.87 1.00 1.04 1.02 1.01 1.03 1.05 1.05 1.06 1.04
143 4.772 0.99 1.05 1.14 1.08 1.02 1.03 1.05 1.07 1.03 1.00
160 4.448 1.06 1.10 1.13 1.12 1.10 1.08 1.06 1.09 1.11 1.12
158 4.181 0.89 0.95 0.97 0.94 0.91 0.92 0.95 0.98 0.97 1.02
149 3.957 0.92 0.97 1.03 1.04 1.08 1.09 1.07 1.04 1.03 1.03
161 3.766 0.83 0.93 0.92 0.96 0.94 0.95 0.95 0.95 0.95 0.93
154 3.599 0.97 0.90 0.90 0.96 0.92 0.98 1.02 1.02 0.98 0.98
158 3.452 0.79 0.90 0.94 1.06 1.02 0.98 1.03 1.03 1.00 0.98
160 3.322 1.03 1.08 1.13 1.16 1.15 1.10 1.11 1.09 1.08 1.08
150 3.207 1.02 0.87 0.77 0.77 0.83 0.83 0.85 0.86 0.86 0.91
161 3.103 1.28 1.11 1.01 0.97 0.98 1.00 0.96 0.98 0.98 1.00
153 3.008 1.24 1.00 0.89 0.90 0.85 0.83 0.84 0.81 0.82 0.83
159 2.921 1.39 1.06 1.00 0.93 0.93 0.90 0.90 0.90 0.93 0.94
147 2.842 1.73 1.32 1.14 1.05 1.02 0.97 0.93 0.92 0.93 0.95
2918 overall 1.07 1.02 1.01 1.01 1.00 1.00 1.00 1.01 1.01 1.01
Na(Z)obs/Na(Z)exp versus resolution and Z (0.1-1.0)
# RES 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0
239 15.250 0.70 0.69 0.90 0.86 0.83 0.87 0.88 0.85 0.82 0.85
467 9.703 1.01 0.96 0.97 0.98 1.01 0.99 0.97 0.97 0.99 1.01
625 7.606 1.04 1.08 1.12 1.19 1.17 1.12 1.09 1.06 1.03 1.02
736 6.463 1.06 1.05 1.09 1.09 1.09 1.05 1.04 1.05 1.05 1.04
848 5.723 0.90 0.90 0.97 0.98 1.01 1.00 0.99 0.99 1.00 1.00
956 5.183 0.89 1.01 1.03 1.02 1.04 1.02 1.01 1.00 1.00 1.00
1036 4.772 1.05 1.03 1.02 1.02 0.99 1.00 1.03 1.01 1.01 1.01
1112 4.448 1.21 1.09 1.08 1.08 1.07 1.04 1.05 1.03 1.02 1.01
1198 4.181 1.24 1.21 1.20 1.14 1.11 1.09 1.05 1.05 1.03 1.03
1255 3.957 1.35 1.21 1.21 1.17 1.13 1.11 1.10 1.08 1.06 1.05
1338 3.766 1.31 1.22 1.23 1.15 1.13 1.11 1.11 1.10 1.08 1.07
1407 3.599 1.45 1.19 1.16 1.12 1.13 1.12 1.11 1.10 1.07 1.06
1470 3.452 1.69 1.34 1.30 1.26 1.22 1.18 1.14 1.10 1.08 1.05
1510 3.322 1.82 1.37 1.27 1.24 1.23 1.19 1.17 1.13 1.10 1.08
1579 3.207 2.19 1.53 1.37 1.29 1.22 1.16 1.12 1.13 1.09 1.07
1630 3.103 2.26 1.52 1.31 1.16 1.12 1.08 1.05 1.04 1.02 1.00
1682 3.008 2.62 1.63 1.36 1.22 1.13 1.07 1.05 1.03 1.03 1.01
1767 2.921 2.99 1.76 1.33 1.17 1.06 1.01 0.96 0.95 0.95 0.94
1721 2.842 3.33 1.91 1.44 1.21 1.08 1.00 0.95 0.92 0.90 0.90
22576 overall 1.81 1.35 1.23 1.16 1.11 1.08 1.06 1.04 1.03 1.02
List of 61 reflections *NOT* obeying Wilson distribution (Z>8)
h k l RES Z Intensity Sigma
8 23 3 3.78 13.24 0.1267E+05 0.1568E+03 "alien"
1 28 19 2.92 12.75 0.1290E+04 0.7791E+02 "alien"
10 28 17 2.84 12.56 0.8635E+03 0.7543E+02 "alien"
9 29 14 2.87 12.56 0.8631E+03 0.7688E+02 "alien"
23 17 1 3.22 12.28 0.3395E+04 0.1111E+03 "alien"
6 32 5 2.82 11.69 0.8036E+03 0.1084E+03 "alien"
7 24 12 3.47 11.57 0.6444E+04 0.1037E+03 "alien"
2 28 18 2.95 11.37 0.1150E+04 0.7901E+02 "alien"
5 31 1 2.94 11.19 0.1132E+04 0.1168E+03 "alien"
29 1 3 3.16 10.69 0.2954E+04 0.1050E+03 "alien"
32 2 3 2.86 10.43 0.7165E+03 0.9160E+02 "alien"
20 17 2 3.50 10.28 0.5726E+04 0.1228E+03 "alien"
7 26 6 3.38 10.26 0.4077E+04 0.8989E+02 "alien"
29 2 6 3.12 9.88 0.1878E+04 0.9444E+02 "alien"
30 4 2 3.03 9.79 0.1405E+04 0.9706E+02 "alien"
18 18 20 3.10 9.75 0.1853E+04 0.8825E+02 "alien"
26 3 4 3.49 9.72 0.5414E+04 0.1435E+03 "alien"
16 9 8 4.75 9.71 0.1942E+05 0.2208E+03 "alien"
29 12 1 2.93 9.69 0.9802E+03 0.9185E+02 "alien"
9 31 1 2.86 9.61 0.6604E+03 0.8001E+02 "alien"
20 10 6 4.03 9.57 0.1153E+05 0.1567E+03 "alien"
20 17 6 3.46 9.50 0.5294E+04 0.1167E+03 "alien"
18 25 9 2.92 9.42 0.9528E+03 0.8396E+02 "alien"
5 25 9 3.50 9.35 0.5206E+04 0.1114E+03 "alien"
17 24 16 2.89 9.29 0.9394E+03 0.8794E+02 "alien"
16 24 17 2.91 9.27 0.9379E+03 0.8275E+02 "alien"
4 28 7 3.21 9.26 0.2561E+04 0.1206E+03 "alien"
9 17 7 4.62 9.24 0.1849E+05 0.2064E+03 "alien"
2 31 9 2.91 9.23 0.9336E+03 0.7254E+02 "alien"
30 6 1 3.00 9.15 0.1314E+04 0.1326E+03 "alien"
24 3 6 3.73 9.12 0.8736E+04 0.1397E+03 "alien"
0 21 9 4.18 9.12 0.2391E+05 0.3723E+03 "alien"
6 31 2 2.93 9.11 0.9219E+03 0.1193E+03 "alien"
3 29 6 3.13 9.08 0.1726E+04 0.9182E+02 "alien"
2 29 6 3.14 9.07 0.1723E+04 0.8202E+02 "alien"
5 31 9 2.88 9.07 0.6232E+03 0.1052E+03 "alien"
6 28 2 3.22 8.96 0.2478E+04 0.9253E+02 "alien"
9 23 11 3.54 8.96 0.7069E+04 0.1081E+03 "alien"
1 32 6 2.86 8.87 0.6093E+03 0.7114E+02 "alien"
26 4 7 3.42 8.84 0.4926E+04 0.1122E+03 "alien"
17 13 6 4.21 8.82 0.1211E+05 0.1558E+03 "alien"
5 28 3 3.24 8.80 0.2432E+04 0.1220E+03 "alien"
0 26 2 3.55 8.75 0.1290E+05 0.2284E+03 "alien"
15 24 3 3.25 8.73 0.2414E+04 0.9135E+02 "alien"
5 28 0 3.25 8.68 0.4464E+04 0.1848E+03 "alien"
3 28 8 3.21 8.64 0.2390E+04 0.9152E+02 "alien"
4 22 9 3.95 8.57 0.1033E+05 0.1532E+03 "alien"
1 26 20 3.06 8.55 0.1624E+04 0.7221E+02 "alien"
10 0 30 3.66 8.53 0.1241E+05 0.2236E+03 "alien"
24 7 1 3.68 8.40 0.6628E+04 0.1264E+03 "alien"
22 22 11 2.86 8.30 0.5704E+03 0.8668E+02 "alien"
13 13 9 4.69 8.29 0.1659E+05 0.1895E+03 "alien"
15 22 7 3.40 8.28 0.4610E+04 0.9768E+02 "alien"
3 31 8 2.91 8.28 0.8370E+03 0.8181E+02 "alien"
10 8 5 6.89 8.27 0.1432E+05 0.1589E+03 "alien"
27 5 3 3.34 8.17 0.3245E+04 0.1077E+03 "alien"
3 8 3 10.44 8.13 0.4689E+05 0.4900E+03 "alien"
23 19 2 3.08 8.12 0.1544E+04 0.1010E+03 "alien"
19 20 8 3.26 8.09 0.2238E+04 0.9795E+02 "alien"
4 31 0 2.96 8.08 0.1465E+04 0.1498E+03 "alien"
4 26 2 3.51 8.06 0.4492E+04 0.1261E+03 "alien"
List of 61 reflections *NOT* obeying Wilson distribution (sorted by resolution)
Ice rings could occur at (Angstrom):
3.897,3.669,3.441, 2.671,2.249,2.072, 1.948,1.918,1.883,1.721
h k l RES Z Intensity Sigma
6 32 5 2.82 11.69 0.8036E+03 0.1084E+03
10 28 17 2.84 12.56 0.8635E+03 0.7543E+02
22 22 11 2.86 8.30 0.5704E+03 0.8668E+02
32 2 3 2.86 10.43 0.7165E+03 0.9160E+02
1 32 6 2.86 8.87 0.6093E+03 0.7114E+02
9 31 1 2.86 9.61 0.6604E+03 0.8001E+02
9 29 14 2.87 12.56 0.8631E+03 0.7688E+02
5 31 9 2.88 9.07 0.6232E+03 0.1052E+03
17 24 16 2.89 9.29 0.9394E+03 0.8794E+02
2 31 9 2.91 9.23 0.9336E+03 0.7254E+02
3 31 8 2.91 8.28 0.8370E+03 0.8181E+02
16 24 17 2.91 9.27 0.9379E+03 0.8275E+02
18 25 9 2.92 9.42 0.9528E+03 0.8396E+02
1 28 19 2.92 12.75 0.1290E+04 0.7791E+02
6 31 2 2.93 9.11 0.9219E+03 0.1193E+03
29 12 1 2.93 9.69 0.9802E+03 0.9185E+02
5 31 1 2.94 11.19 0.1132E+04 0.1168E+03
2 28 18 2.95 11.37 0.1150E+04 0.7901E+02
4 31 0 2.96 8.08 0.1465E+04 0.1498E+03
30 6 1 3.00 9.15 0.1314E+04 0.1326E+03
30 4 2 3.03 9.79 0.1405E+04 0.9706E+02
1 26 20 3.06 8.55 0.1624E+04 0.7221E+02
23 19 2 3.08 8.12 0.1544E+04 0.1010E+03
18 18 20 3.10 9.75 0.1853E+04 0.8825E+02
29 2 6 3.12 9.88 0.1878E+04 0.9444E+02
3 29 6 3.13 9.08 0.1726E+04 0.9182E+02
2 29 6 3.14 9.07 0.1723E+04 0.8202E+02
29 1 3 3.16 10.69 0.2954E+04 0.1050E+03
3 28 8 3.21 8.64 0.2390E+04 0.9152E+02
4 28 7 3.21 9.26 0.2561E+04 0.1206E+03
23 17 1 3.22 12.28 0.3395E+04 0.1111E+03
6 28 2 3.22 8.96 0.2478E+04 0.9253E+02
5 28 3 3.24 8.80 0.2432E+04 0.1220E+03
5 28 0 3.25 8.68 0.4464E+04 0.1848E+03
15 24 3 3.25 8.73 0.2414E+04 0.9135E+02
19 20 8 3.26 8.09 0.2238E+04 0.9795E+02
27 5 3 3.34 8.17 0.3245E+04 0.1077E+03
7 26 6 3.38 10.26 0.4077E+04 0.8989E+02
15 22 7 3.40 8.28 0.4610E+04 0.9768E+02
26 4 7 3.42 8.84 0.4926E+04 0.1122E+03
20 17 6 3.46 9.50 0.5294E+04 0.1167E+03
7 24 12 3.47 11.57 0.6444E+04 0.1037E+03
26 3 4 3.49 9.72 0.5414E+04 0.1435E+03
5 25 9 3.50 9.35 0.5206E+04 0.1114E+03
20 17 2 3.50 10.28 0.5726E+04 0.1228E+03
4 26 2 3.51 8.06 0.4492E+04 0.1261E+03
9 23 11 3.54 8.96 0.7069E+04 0.1081E+03
0 26 2 3.55 8.75 0.1290E+05 0.2284E+03
10 0 30 3.66 8.53 0.1241E+05 0.2236E+03
24 7 1 3.68 8.40 0.6628E+04 0.1264E+03
24 3 6 3.73 9.12 0.8736E+04 0.1397E+03
8 23 3 3.78 13.24 0.1267E+05 0.1568E+03
4 22 9 3.95 8.57 0.1033E+05 0.1532E+03
20 10 6 4.03 9.57 0.1153E+05 0.1567E+03
0 21 9 4.18 9.12 0.2391E+05 0.3723E+03
17 13 6 4.21 8.82 0.1211E+05 0.1558E+03
9 17 7 4.62 9.24 0.1849E+05 0.2064E+03
13 13 9 4.69 8.29 0.1659E+05 0.1895E+03
16 9 8 4.75 9.71 0.1942E+05 0.2208E+03
10 8 5 6.89 8.27 0.1432E+05 0.1589E+03
3 8 3 10.44 8.13 0.4689E+05 0.4900E+03
cpu time used 17.5 sec
elapsed wall-clock time 7.4 sec