Answer regarding uploading 2Fo-Fc map into KiNG
Hi Natalia, Thanks for your use of MolProbity and your interest in improving models. It means a lot to us. As you have noted, MolProbity indeed does not accept .mtz files. It accepts 3 file formats for electron density maps: OMAP, CCP4, and XPLOR. Fortunately, Phenix can generate maps for you. In the Phenix GUI, there are two relevant options under the "Maps" tab. The first one, "Calculate maps", can turn structure factors into .mtz or .ccp4 . The second one, "FFT map coefficients", can use a .mtz to generate a .ccp4 or a .xplor, and is probably the option you are looking for. Someone more familiar with the Phenix commandline may be able to tell you how to generate maps from the commandline in a more scriptable way. Hopefully this helps, -Christopher Williams ---Richardson Lab, Duke University
Someone more familiar with the Phenix commandline may be able to tell you how to generate maps from the commandline in a more scriptable way.
Command line tools include: - phenix.mtz2map will convert Fourier map arrays into real-space maps; - phenix.maps will compute maps given model and diffraction data; - I can provide any customized Python/CCTBX scripts to do all this at even lower level. Pavel
participants (2)
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Christopher Williams
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Pavel Afonine