Re: [ccp4bb] freeR not included in mmCIF structure factors

2018-08-24 Thread Kate Hoffmann
Thank you for your reply, Eugene. I will check the environment variables and see if that helps. I am also working in a Linux system, but through the CCP4i2 interface. What has perplexed me about the extract is that the mmCIF file is created, and the program reports an Rfree as well as Rwork in

Re: [ccp4bb] freeR not included in mmCIF structure factors

2018-08-22 Thread Eugene Osipov
Kate, under linux environment my pdb_extract_sf from the CCP4 installation doesn’t work from command line due to the next error: Error, can not get file(data_template.cif). Please set PDB_EXTRACT environment I had created PDB_EXTRACT and pointed it to CCP4 home folder (actual sh command in bold)

[ccp4bb] freeR not included in mmCIF structure factors

2018-08-21 Thread Kate Hoffmann
Hello list, I've been trying to deposit several structures using CCP4 7.0.061 and finding an error with PDB_extract that I can't seem to overcome. Specifically, the generated reflection.cif file doesn't include the freeR set (confirmed with the deposition program at RCSB and by visual inspecti