can phenix.refine calculate r_work and r_free without doing refinement?
Hi all, I was wondering if phenix can calculate r_work and r_free without refinement, sort of like the model_stats from CNS. Thanks, Scott ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Scott Classen, Ph.D. SIBYLS Beamline 12.3.1 http://bl1231.als.lbl.gov Advanced Light Source Lawrence Berkeley National Laboratory 1 Cyclotron Rd MS6R2100 Berkeley, CA 94720 C) 510.206.4418 O) 510.495.2697 Beamline) 510.495.2134 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
phenix.model_vs_data (I think is what we called it) On Feb 2, 2009, at 2:55 PM, Scott Classen wrote:
Hi all,
I was wondering if phenix can calculate r_work and r_free without refinement, sort of like the model_stats from CNS.
Thanks, Scott
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Scott Classen, Ph.D. SIBYLS Beamline 12.3.1 http://bl1231.als.lbl.gov Advanced Light Source Lawrence Berkeley National Laboratory 1 Cyclotron Rd MS6R2100 Berkeley, CA 94720 C) 510.206.4418 O) 510.495.2697 Beamline) 510.495.2134 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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-- Paul Adams Deputy Division Director, Physical Biosciences Division, Lawrence Berkeley Lab Adjunct Professor, Department of Bioengineering, U.C. Berkeley Vice President for Technology, the Joint BioEnergy Institute Head, Berkeley Center for Structural Biology Building 64, Room 248 Tel: 1-510-486-4225, Fax: 1-510-486-5909 http://cci.lbl.gov/paul Lawrence Berkeley Laboratory 1 Cyclotron Road BLDG 64R0121 Berkeley, CA 94720, USA. Administrator: Kristine Sawyer [ [email protected] ][ 1-510-486-4151 ] --
Hi Scott, yes, "model_vs_data" does exactly this task: phenix.model_vs_data model.pdb data.mtz To see more options, just type "phenix.model_vs_data" and hit Enter. You can also use phenix.refine for this: phenix.refine model.pdb data.mtz strategy=none main.number_of_macro_cycles=1 Pavel. On 2/2/2009 2:55 PM, Scott Classen wrote:
Hi all,
I was wondering if phenix can calculate r_work and r_free without refinement, sort of like the model_stats from CNS.
Thanks, Scott
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Scott Classen, Ph.D. SIBYLS Beamline 12.3.1 http://bl1231.als.lbl.gov Advanced Light Source Lawrence Berkeley National Laboratory 1 Cyclotron Rd MS6R2100 Berkeley, CA 94720 C) 510.206.4418 O) 510.495.2697 Beamline) 510.495.2134 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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participants (3)
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Paul Adams
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Pavel Afonine
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Scott Classen