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Re: [ccp4bb] XDS to MTZ for SOLVE |
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CCP4bb navigationCCP4bb <-- 2007 <-- March 2007 <-- 07 March 2007Subject: Re: XDS to MTZ for SOLVE From: "Santarsiero, Bernard D {- dot -} " bds {- at -} UIC {- dot -} EDU Date: 2007-03-07 The MTZ file can be used, but without the IMEAN and SIGIMEAN entries included. I could have tried that too. The SHELX unmerged file option works as well. Thanks again. Bernie On Wed, March 7, 2007 9:58 am, Eleanor Dodson wrote: > But SOLVE will read an mtz file? > > I dont think you need to do this.. > Eleanor > > Santarsiero, Bernard D. wrote: >> Not purely a ccp4 question, but an MTZ file is involved, so stick with >> me. >> >> I've collected a SAD data set, and processed with XDS. I can use XDSCONV >> to generate an MTZ, SHELX, and CNS file. I chose the MTZ file since it >> keeps the intensities. SHELX does too (the F**2), but has separate lines >> for (h,k,l) and (-h,-k,-l). The MTZ file has hkl,IMEAN, SIGIMEAN, I+, >> SIGI+, I-, SIGI-. >> >> I used mtzdump (or could use MTZVARIOUS) to convert this file to a >> simple >> ASCII file, and then extracted just the hkl, I+, SIGI+, I-, SIGI-. Since >> CCP4 fills in all of the reflections in an ASU, I removed those >> reflection >> entries with SIGIMEAN = -999.0. >> >> I have a file with has some entries with -999 (for the non-measured >> value), especially those in the centric zones. >> >> For SOLVE, does it identify entries with a value of -999 as a >> placeholder, >> or should I entirely removed those from the data file? I used the >> options >> >> PREMERGED >> READFORMATTED >> READ_INTENSITIES >> >> in SOLVE. What if I measured I- but I+? That's why I left them all in. >> >> Suggestions on what is best for the solve run? I'm concerned that it's >> interpretting the -999 as a real measurement. >> >> Bernie Santarsiero >> >> >> > CCP4bb navigationCCP4bb <-- 2007 <-- March 2007 <-- 07 March 2007 |
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