2,684
edits
2QVO.xds: Difference between revisions
Jump to navigation
Jump to search
→dataset 2
| Line 164: | Line 164: | ||
===dataset 2=== | ===dataset 2=== | ||
This works exactly the same way as dataset 1. The table in CORRECT.LP is | This works exactly the same way as dataset 1. The geometry refinement is surprisingly bad: | ||
REFINED PARAMETERS: DISTANCE BEAM ORIENTATION CELL AXIS | |||
USING 49218 INDEXED SPOTS | |||
STANDARD DEVIATION OF SPOT POSITION (PIXELS) 1.78 | |||
STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.15 | |||
CRYSTAL MOSAICITY (DEGREES) 0.218 | |||
DIRECT BEAM COORDINATES (REC. ANGSTROEM) 0.002198 -0.000174 0.526311 | |||
DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 1991.28 2027.42 | |||
DETECTOR ORIGIN (PIXELS) AT 1984.09 2027.99 | |||
CRYSTAL TO DETECTOR DISTANCE (mm) 126.03 | |||
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 0.999979 0.002580 -0.006016 | |||
COORDINATES OF UNIT CELL A-AXIS -31.728 -7.177 -42.595 | |||
COORDINATES OF UNIT CELL B-AXIS 40.575 13.173 -32.443 | |||
COORDINATES OF UNIT CELL C-AXIS 11.394 -39.576 -1.819 | |||
REC. CELL PARAMETERS 0.018658 0.018658 0.024258 90.000 90.000 90.000 | |||
UNIT CELL PARAMETERS 53.595 53.595 41.224 90.000 90.000 90.000 | |||
E.S.D. OF CELL PARAMETERS 1.0E-02 1.0E-02 1.7E-02 0.0E+00 0.0E+00 0.0E+00 | |||
SPACE GROUP NUMBER 75 | |||
with its large "STANDARD DEVIATION OF SPOT POSITION (PIXELS)" which may indicate a slipping crystal, or changing cell parameters due to radiation damage. However no indication of any of this is found in the repeated refinements listed in INTEGRATE.LP, so we do not know what to attribute this problem to! | |||
The main table in CORRECT.LP is | |||
NOTE: Friedel pairs are treated as different reflections. | NOTE: Friedel pairs are treated as different reflections. | ||
| Line 190: | Line 212: | ||
NUMBER OF UNIQUE ACCEPTED REFLECTIONS 13738 | NUMBER OF UNIQUE ACCEPTED REFLECTIONS 13738 | ||
Dataset 2 is definitively better than dataset 1. | Dataset 2 is definitively better than dataset 1. Note that the number of misfits is more than 2.5% whereas one should expect about 1% (with WFAC1=1). | ||
==SHELXC/D/E structure solution== | ==SHELXC/D/E structure solution== | ||