Thanks- that works! pdb-redo/tools/cif2cif in.cif out.cif eab
On 03/13/2018 05:47 PM, Robbie Joosten wrote:
Hi Ed, The pdb-redo program cif2cif does that. I implemented this feature because there was no obvious CCP4 program that did this. You have to have your data in mmCIF format though. Cheers, Robbie Sent from my Windows 10 phone ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ *From:* CCP4 bulletin board <CCP4BB@JISCMAIL.AC.UK> on behalf of Edward A. Berry <ber...@upstate.edu> *Sent:* Tuesday, March 13, 2018 10:25:25 PM *To:* CCP4BB@JISCMAIL.AC.UK *Subject:* [ccp4bb] How to get Imean/SIGImean from separated anomalous data? I want to work with an mmcif file that has I+,sigI+,I-,SigI-; in different columns for each reflection (no Imean). cif2mtz gives those same columns in the output mtz, with or without ANOMALOUS keyword. cif2mtz and truncate seem to need the anomalous data as separate reflections hkl and -h-k-l in order to calculate Imean or Fmean. What is the best way to do this? Thanks, eab
