Using phenix.real_space_refine with mmcif model?
Hello, Is it possible to use phenix.real_space_refine with mmcif input? When I attempt to run as "phenix.real_space_refine model.mmcif map.mrc" or "phenix.real_space_refine model.cif map.mrc" I get the error "Sorry: PDB file is needed", and looking at the documentation I cannot see how to explicitly specify the model (there is not "model" keyword or similar). Anybody have a way around this? Or is there a keyword I am missing? phenix.refine generally works fine with mmcif, but maybe real_space_refine has not been configured to do so yet? Would be helpful for large structures which break the regular pdb format if so. Cheers, Oli
Hi Oliver, yes, model files in mmCIF are supported. I just verified it myself by running a dummy phenix.real_space_refine run using a map and mmCIF file and it runs fine. I can have a look at your mmCIF file.. Pavel On 2/11/16 16:07, Oliver Clarke wrote:
Hello, Is it possible to use phenix.real_space_refine with mmcif input?
When I attempt to run as "phenix.real_space_refine model.mmcif map.mrc" or "phenix.real_space_refine model.cif map.mrc" I get the error "Sorry: PDB file is needed", and looking at the documentation I cannot see how to explicitly specify the model (there is not "model" keyword or similar).
Anybody have a way around this? Or is there a keyword I am missing? phenix.refine generally works fine with mmcif, but maybe real_space_refine has not been configured to do so yet? Would be helpful for large structures which break the regular pdb format if so.
Cheers, Oli
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participants (2)
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Oliver Clarke
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Pavel Afonine