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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 261: | Line 260: | ||
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) | ||
NUMBER = number of reflections in resolution shell | NUMBER = number of reflections in resolution shell | ||
used for calculation of R-FACTOR | used for calculation of R-FACTOR | ||
| 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 | ||
LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr | 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 | 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 | 5.91 5784 1651 1816 90.9% 3.1% 3.0% 5718 36.62 3.6% 2.8% -1% 0.842 954 | ||
| 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 | ||
LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr | 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 | 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 | 5.91 5098 1447 1816 79.7% 2.8% 2.7% 5045 40.97 3.3% 2.3% -1% 0.835 852 | ||
| 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 | ||