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3CSL: Difference between revisions
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360 frames (0.5° oscillation) at the peak wavelength were collected after the high-remote data. They can be downloaded from [ftp://turn5.biologie.uni-konstanz.de/pub/datasets/3csl-pk.tar here] (1.9 Gb). This peak dataset is somewhat difficult to index; if the results are really bad (e.g. distance refining far away from 370 mm) with the default 180 frames, then just try with 90 or 270 frames. | 360 frames (0.5° oscillation) at the peak wavelength were collected after the high-remote data. They can be downloaded from [ftp://turn5.biologie.uni-konstanz.de/pub/datasets/3csl-pk.tar here] (1.9 Gb). This peak dataset is somewhat difficult to index; if the results are really bad (e.g. distance refining far away from 370 mm) with the default 180 frames, then just try with 90 or 270 frames. | ||
This is an excerpt from [[CORRECT.LP]] : | |||
REFINED PARAMETERS: DISTANCE BEAM ORIENTATION CELL AXIS | |||
USING 166758 INDEXED SPOTS | |||
STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.80 | |||
STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.61 | |||
CRYSTAL MOSAICITY (DEGREES) 0.557 | |||
DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.001590 -0.003616 1.021443 | |||
DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1536.60 1519.03 | |||
DETECTOR ORIGIN (PIXELS) AT 1528.72 1536.95 | |||
CRYSTAL TO DETECTOR DISTANCE (mm) 370.85 | |||
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 0.999995 -0.001537 -0.002692 | |||
COORDINATES OF UNIT CELL A-AXIS -41.622 -128.332 80.636 | |||
COORDINATES OF UNIT CELL B-AXIS 45.889 72.744 139.459 | |||
COORDINATES OF UNIT CELL C-AXIS -551.193 220.474 66.370 | |||
REC. CELL PARAMETERS 0.006362 0.006103 0.001674 90.000 90.000 90.000 | |||
UNIT CELL PARAMETERS 157.174 163.848 597.351 90.000 90.000 90.000 | |||
E.S.D. OF CELL PARAMETERS 7.9E-01 8.7E-01 3.0E+00 0.0E+00 0.0E+00 0.0E+00 | |||
SPACE GROUP NUMBER 22 | |||
... | |||
a b ISa | |||
7.764E+00 7.144E-04 13.43 | |||
... | |||
NOTE: Friedel pairs are treated as different reflections. | |||
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 | |||
8.29 26331 7014 7090 98.9% 5.3% 5.5% 26314 20.22 6.3% 4.2% 71% 1.936 3195 | |||
5.90 48060 12542 12555 99.9% 8.4% 8.4% 48060 13.36 9.8% 8.5% 45% 1.322 5963 | |||
4.83 61534 16074 16144 99.6% 11.0% 10.6% 61534 10.69 12.9% 13.2% 27% 1.051 7728 | |||
4.19 71665 18994 19085 99.5% 12.5% 11.8% 71658 9.61 14.6% 16.0% 18% 0.920 9190 | |||
3.75 77668 21598 21677 99.6% 19.5% 19.3% 77668 6.33 23.0% 27.1% 6% 0.794 10491 | |||
3.42 78594 23767 23865 99.6% 28.3% 29.5% 78582 4.14 34.0% 45.0% 4% 0.735 11548 | |||
3.17 64135 24351 26036 93.5% 42.7% 46.4% 60830 2.18 52.9% 78.5% 2% 0.689 9568 | |||
2.97 40861 20207 27920 72.4% 63.8% 72.3% 35172 1.18 83.3% 118.6% 1% 0.657 6055 | |||
2.80 23238 15074 29715 50.7% 89.5% 104.9% 15359 0.63 122.8% 175.5% 5% 0.646 2502 | |||
total 492086 159621 184087 86.7% 14.8% 15.1% 475177 6.17 17.8% 30.6% 22% 0.901 66240 | |||
NUMBER OF REFLECTIONS IN SELECTED SUBSET OF IMAGES 501334 | |||
NUMBER OF REJECTED MISFITS 8429 | |||
NUMBER OF SYSTEMATIC ABSENT REFLECTIONS 0 | |||
NUMBER OF ACCEPTED OBSERVATIONS 492905 | |||
NUMBER OF UNIQUE ACCEPTED REFLECTIONS 159845 | |||
The verdict is clear: bad ISa, anomalous correlation > 30% only to about 5 A. The reason becomes clear if we load FRAME.cbf into [[XDS-Viewer]], and zoom in: | |||
[[File:3csl-frame.png]] | |||
It is clear that these split reflections provide bad data. Fortunately it seems that in other areas of the detector, the reflections look better. | |||
=== Inflection === | === Inflection === | ||
360 frames (0.5° oscillation) at the inflection wavelength were collected after the peak data. They can be downloaded from [ftp://turn5.biologie.uni-konstanz.de/pub/datasets/3csl-ip.tar here] (1.8 Gb). | 360 frames (0.5° oscillation) at the inflection wavelength were collected after the peak data. They can be downloaded from [ftp://turn5.biologie.uni-konstanz.de/pub/datasets/3csl-ip.tar here] (1.8 Gb). | ||