2,651
edits
Problems: Difference between revisions
→none of the lattices in IDXREF.LP (except aP) has a good QUALITY OF FIT
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A final possibility: your crystal may really be triclinic - hopefully you collected 180° of data, or even a bit more than that. | A final possibility: your crystal may really be triclinic - hopefully you collected 180° of data, or even a bit more than that. | ||
== Integration failure == | |||
If INTEGRATE stops after e.g. | |||
****************************************************************************** | |||
PROCESSING OF IMAGES 136 ... 140 | |||
****************************************************************************** | |||
with | |||
!!! ERROR !!! AUTOMATIC DETERMINATION OF SPOT SIZE PARAMETERS HAS FAILED. | |||
YOU MAY RESTART THIS STEP AFTER SPECIFYING VALUES IN XDS.INP FOR: | |||
REFLECTING_RANGE= REFLECTING_RANGE_E.S.D.= | |||
BEAM_DIVERGENCE= BEAM_DIVERGENCE_E.S.D.= | |||
then you should reduce the upper limit of the DATA_RANGE, to stop before the problematic frames, and re-run INTEGRATE. In this example, you would modify XDS.INP to have | |||
DATA_RANGE=1 135 | |||
JOB=INTEGRATE CORRECT | |||
Save XDS.INP, run XDS and inspect INTEGRATE.LP, to find the lines (e.g.) | |||
BEAM_DIVERGENCE= 0.478 BEAM_DIVERGENCE_E.S.D.= 0.048 | |||
REFLECTING_RANGE= 1.100 REFLECTING_RANGE_E.S.D.= 0.157 | |||
Copy them to XDS.INP. Restore the original DATA_RANGE and continue. | |||
== See also == | == See also == | ||