Re: [ccp4bb] MrBUMP for cryo-EM

"PDBLOCAL " should do exactly what you want: https://www.ccp4.ac.uk/html/mrbump.html#pdblocal-directory Dr Richard Gildea Data Analysis Scientist Tel: +441235 77 8078 Diamond Light Source Ltd. Diamond House Harwell Science & Innovation Campus Didcot Oxfordshire OX11 0DE _

Re: [ccp4bb] Question about P3, H3 and R3 space groups

There is a useful article in Computational Crystallography Newsletter 2011, 2, 12-14 that gives some background into the issues surrounding the H3 and H32 symbols: "Fuzzy space group symbols: H3 and H32 http://www.phenix-online.org/newsletter/CCN_2011_01.pdf Cheers, Richard Dr Richard Gilde

Re: [ccp4bb] CCP4I TERMINATION STATUS 0 "child process exited abnormally"

Dear Adewumi Adeyeye, Please could you let me know (off list) the full xia2 command you were trying to run, and I can see if I can reproduce the issue. Cheers, Richard Dr Richard Gildea Data Analysis Scientist Tel: +441235 77 8078 Diamond Light Source Ltd. Diamond House Harwell Science & Inno

Re: [ccp4bb] Dimple anomalous peaks

imple which columns I want it to use during restrained refinement, either F/SIGF or anomalous pairs F+/SIGF+ and F-/SIGF-? May be it is possible to modify source code to tell dimple to run refmac5 with specified LABINs? Kind regards, Evgenii вт, 3 дек. 2019 г. в 12:31, Gildea, Richa

Re: [ccp4bb] Dimple anomalous peaks

Dear Evgenii, Does your input mtz file contain I(+)/I(-) and SIGI(+)/SIGI(-) columns? Dimple runs shelxc to obtain the input reflection file for anode, which requires anomalous intensities as input. I.e. it essentially runs the following commands: $ mtz2sca AUTOMATIC_DEFAULT_free.mtz anode.sca