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Difficult datasets: Difference between revisions
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(New page: Small-molecule and low resolution protein datasets have few reflections per frame. The following parameters then may be adjusted (typical values are given): # NBATCH=2 ! to reduce the n...) |
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Small-molecule and low resolution protein datasets have few reflections per frame. | Small-molecule and low resolution protein datasets have few reflections per frame. Therefore, the multitude of parameters describing the diffraction experiment probably needs to be reduced. This means that e.g. the following parameters may need adjustment (typical values are given): | ||
# NBATCH=2 ! to reduce the number of scale factors | # NBATCH=2 ! to reduce the number of scale factors | ||
# DELPHI=45 ! to base reflection profiles and refinements on more reflections | # DELPHI=45 ! to base reflection profiles and refinements on more reflections | ||
# REFINE(INTEGRATE)= ! do not refine anything | # REFINE(INTEGRATE)= ! do not refine anything | ||
# CORRECTIONS= ABSORB ! don't try to correct for MODULATION and DECAY in scaling | |||
Furthermore, you may try to recycle GXPARM.XDS to XPARM.XDS, and to grab the lines e.g. | |||
BEAM_DIVERGENCE= 2.067 BEAM_DIVERGENCE_E.S.D.= 0.207 | BEAM_DIVERGENCE= 2.067 BEAM_DIVERGENCE_E.S.D.= 0.207 | ||
REFLECTING_RANGE= 2.303 REFLECTING_RANGE_E.S.D.= 0.329 | REFLECTING_RANGE= 2.303 REFLECTING_RANGE_E.S.D.= 0.329 | ||
from INTEGRATE.LP and to insert them into XDS.INP . | from INTEGRATE.LP and to insert them into XDS.INP . | ||