Many thnaks for your input. regards
Ros On Wed, Feb 29, 2012 at 4:51 PM, Eleanor Dodson <eleanor.dod...@york.ac.uk>wrote: > mtz(1) will contain h k l F SIGF I SIGI and optionally F+ SIGF+ and F- > SIGF- This is your master file, providing the space group is correct > > It may NOT have the correct space group however - MR searches may select > one space group from several possible ones. If the final SG is different > from the one specified after scalepack2mtz just run a jiffy to change it. > > e.g. mtzutils hklin1 scal1.mtz hklout scal2.mtz > symm SGname > end > > then use scal2.mtz as your master.. > > The output from phaser will have the same F but after anisotropic scaling. > There will be other columns suitable for input to coot > > the output from REFMAC will also give a scaled F plus extra columns . > > Always start each new refinement with your master mtz as input.. > > coot will automatically select the best output from PHASER or REFMAC to > calculate maps. The columns FWT and PHWT are used to generate a > 2mFobs-DFcalc map The columns DELFWT and PHDELWT generate a mFobs-DFcalc map > > Eleanor > > > On Feb 29 2012, Uma Ratu wrote: > > Hello, >> >> I have a question about .mtz files used in model building. >> >> Here is how I did: >> >> Diffraction data - HKL 2000: .sca >> CCp4i: scalepack2mtz: .mtz (1) >> Phaser: In: template pdb & .mtz(1) >> Out: model .pdb(1) & .mtz(2) >> Refmac5: model .pdb(2) & .mtz(3) >> >> Here is the question: >> 1. Coot check and refinment: which mtz file shoudl I use? >> 2. With further refinemnt by refmac5, which mtz file should I use? >> 3. When I deposit data, which mtz file to use? >> 4. What is the difference between .mtz(1) and the .mtz files generated >> from >> "phaser" and "refmac"? >> >> >> Thank you for advice >> >> Ros >> >> > -- > Professor Eleanor Dodson > YSNL, Dept of Chemistry > University of York > Heslington YO10 5YW > tel: 00 44 1904 328259 > Fax: 00 44 1904 328266 > > >
