Hi all,
I am trying to merge and convert reflections from XDS_ASCII.HKL to mtz via
pointless and aimless. Everything looks good through pointless, as far as I
understand:
xds reports significant anomalous correlation in CORRECT.LP
Inspection of the mtz output from pointless shows that (+) and (-)
reflections are recorded using separate ISYM flags (column 4):
LIST OF REFLECTIONS
===================
0 0 7 1 902 1.68 1.43 0.91 1230.80
1155.20 423.20 0.04 0.00
0 0 7 2 2 1.21 1.68 0.90 1231.40
1155.10 243.20 0.04 0.00
0 0 8 1 902 88.18 3.70 1.00 1230.70
1139.50 423.36 0.04 0.00
0 0 8 2 2 85.93 3.86 0.99 1231.50
1139.30 243.36 0.04 0.00
...
But when I run aimless as:
$ aimless hklin ds5_5_E1_pointless.mtz hklout ds5_5_E1_aimless.mtz
<<eof|tee aimless.log
onlymerge
anom on
reso 2.5
end
eof
the output mtz file has identical values for IMEAN, I(+), and I(-), despite
reporting in the logfile that:
Anomalous flag switched ON in input, strong anomalous signal found
Estimate of the resolution limit for a significant anomalous signal 3.93A,
from the point where the fit drops below threshold 0.15
Can anybody provide me with some guidance?
Best wishes
Kevin
--
Kevin Jude, PhD
Structural Biology Research Specialist, Garcia Lab
Howard Hughes Medical Institute
Stanford University School of Medicine
Beckman B177, 279 Campus Drive, Stanford CA 94305
Phone: (650) 723-6431
########################################################################
To unsubscribe from the CCP4BB list, click the following link:
https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1
