[ccp4bb] strange error in superpose

2010-01-12 Thread R.D. Oeffner
Hi, When I use the superpose program for SSM alignment with these two structures in the following command line: superpose 3BT1.pdb -s B 1OC0.pdb -s B superposed.pdb The screen output reads: PDB file 3BT1.pdb has been read in. ... 312 atoms selected using CID 'B' PDB file 1OC0.pdb has been rea

Re: [ccp4bb] New version SHELXL 2016/6 and PDB2INS

2016-10-26 Thread R.D. Oeffner
In line with Kay's message this sounds like pdb2ins having being linked statically with glibc. AFAIK this can be problematic since glibc in reality can never be completely statically linked. This may cause version conflicts if the same version of glibc is not present on the users system. To avoi

[ccp4bb] programmatically get mtz files from PDB_REDO

2016-11-25 Thread R.D. Oeffner
Hi, I would like to get mtz files via a script from the PDB_REDO server. The documentation on http://www.cmbi.ru.nl/pdb_redo/downloads.html suggests that the way to get the refined file, 1xhb_final.mtz, for the structure 1XHB is to run the command: wget www.cmbi.ru.nl/pdb_redo/xh/1xhb/1xhb_f

Re: [ccp4bb] XDS on Windows

2017-05-23 Thread R.D. Oeffner
Hi Jan, There were some postings on the bulletin board about this in the latter half of August last year. I also recall problems with the parallel version of XDS but I think this was fixed by Microsoft in a patch that I believe is included in the recent Creators update to Windows 10. Can't ver

Re: [ccp4bb] RMSD between unaligned structures

2017-07-03 Thread R.D. Oeffner
Hi James If you have access to a Phenix installation then phenix.find_alt_orig_sym_mate does what you want in one go. It tries to position the two MR structures on the same origin and symmetry site like Csymmatch. Besides computing a score value indicating the quality of the match it also comp