Also, this might be a good time for the regular reminder *never* to use the MTZ output by Refmac as input for anything else, because the FOBS coming out of Refmac is not the same as the FOBS going in. It might well have had various corrections applied, including a correction for twinning. I think the newer ccp4i2 and CCP4Cloud interfaces might make it harder for you to do that than the old ccp4i did.
Best wishes, Randy Read > On 13 Jul 2022, at 10:35, Clemens Vonrhein <vonrh...@globalphasing.com> wrote: > > Dear Vera, > > On Wed, Jul 13, 2022 at 10:13:28AM +0200, Vera Pfanzagl wrote: >> You write that I should make sure REFMAC reads in the test-set from >> the staraniso.mtz and does not replace it with a new one. This >> would only be the case if it generates a new test set when I >> initially import the reflection file, right? How can I check that >> retrospectively with my history-riddled file? > > The REFMAC program/binary itself will obviously read an MTZ file > exactly as-is when run via > > refmac5 xyzin your.pdb hklin your.mtz xyzout refmac.pdb hklout refmac.mtz <<e > ... some commands ... > e > > But "running REFMAC" can mean very different things when this is done > via one of the available interfaces: there might be various > preparation steps involved before the actual REFMAC binary is called. > > Best thing: run e.g. > > mtzdmp input.mtz -n 100 > tmp.1 > mtzdmp output.mtz -n 100 > tmp.2 > > and compare those two text files (same number of reflections reported, > same completeness for test-set flags etc). > >> PS: the links in [2] are not accurate anymore, the interface of >> CCP4i2 export alone already looks completely different and does not >> seem to want external processing files. > > Probably something for wwPDB/CCP4/REFMAC to look into and to provide > an update. > > Cheers > > Clemens > > ######################################################################## > > To unsubscribe from the CCP4BB list, click the following link: > https://eur03.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.jiscmail.ac.uk%2Fcgi-bin%2FWA-JISC.exe%3FSUBED1%3DCCP4BB%26A%3D1&data=05%7C01%7Crjr27%40universityofcambridgecloud.onmicrosoft.com%7Ce0cbc7b0db474dabc77408da64b30f07%7C49a50445bdfa4b79ade3547b4f3986e9%7C0%7C0%7C637933017705425094%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=TLGsiJIln02X8xjtFGLfVmRfUSOkswK%2F4N8CseF9u9I%3D&reserved=0 > > This message was issued to members of > https://eur03.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.jiscmail.ac.uk%2FCCP4BB&data=05%7C01%7Crjr27%40universityofcambridgecloud.onmicrosoft.com%7Ce0cbc7b0db474dabc77408da64b30f07%7C49a50445bdfa4b79ade3547b4f3986e9%7C0%7C0%7C637933017705425094%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=yyB6WLCqWnWwrZiKRgv%2Fbj%2FEPBNpSt8fARNORqlnmaY%3D&reserved=0, > a mailing list hosted by > https://eur03.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.jiscmail.ac.uk%2F&data=05%7C01%7Crjr27%40universityofcambridgecloud.onmicrosoft.com%7Ce0cbc7b0db474dabc77408da64b30f07%7C49a50445bdfa4b79ade3547b4f3986e9%7C0%7C0%7C637933017705425094%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=VxP6HX%2Fd05GYKAIYksG7xsfbPgYL0ix5broxj2RnHDg%3D&reserved=0, > terms & conditions are available at > https://eur03.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.jiscmail.ac.uk%2Fpolicyandsecurity%2F&data=05%7C01%7Crjr27%40universityofcambridgecloud.onmicrosoft.com%7Ce0cbc7b0db474dabc77408da64b30f07%7C49a50445bdfa4b79ade3547b4f3986e9%7C0%7C0%7C637933017705425094%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=0X3Zdu2ZfbJNSZ54yjtRTaziKDgqpVQvyQ5Y3Qt3cQY%3D&reserved=0 ----- Randy J. Read Department of Haematology, University of Cambridge Cambridge Institute for Medical Research Tel: +44 1223 336500 The Keith Peters Building Fax: +44 1223 336827 Hills Road E-mail: rj...@cam.ac.uk Cambridge CB2 0XY, U.K. www-structmed.cimr.cam.ac.uk ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
