[ccp4bb] Bin Number (0 -19) Put in Mtz file in Place of Rfree Flag -and- 5MC in DNA
I've tried several ways to get an Rfree flag into my mtz file...converting from a CNS to mtz (with existing flags) and scalepack to mtz and etc etc...with the same result, i.e. that the bin number that the reflection is in (0-19) is put in mtz file as the Rfree flag and not 0 or 1. I was wondering if this has to do with array size or something. This is a 1.42A dataset with 125982 reflections. In addition, I am trying to get refmac to recognize a 5MC as a DNA base with proper links in the backbone etc...what is the best way to do this? -- John R. Horton, Ph.D. Assistant Professor (Research) E- mail:[EMAIL PROTECTED] Emory University School of MedicineVoice- mail: 404-727-8492 Department of Biochemistry FAX:404-727-3746 Rollins Research Center, Suite G239 1510 Clifton Road Atlanta, GA 30322 --
Re: [ccp4bb] Bin Number (0 -19) Put in Mtz file in Place of Rfree Flag -and- 5MC in DNA
John R. Horton wrote: I've tried several ways to get an Rfree flag into my mtz file...converting from a CNS to mtz (with existing flags) and scalepack to mtz and etc etc...with the same result, i.e. that the bin number that the reflection is in (0-19) is put in mtz file as the Rfree flag and not 0 or 1. I was wondering if this has to do with array size or something. This is a 1.42A dataset with 125982 reflections. In MTZ files, free-R flags are usually from 0-19 (or 0-N, if you are not using a 5% free set). There is a good reason for this - if you are not sure whether your FreeR is meaningful or not, you can re-run your structure solution using a different, non-overlapping FreeR set just by telling each individual program to use a set other than 0 as the test set. By this means you can do a full cross-validation. Has anyone ever used this in practice? I don't know. But it is a good design feature.
