May 2015 - phenixbb - phenix-online.org

on phenix.real_space_refine
by Smith Liu 05 May '15

05 May '15

Dear All, If I only want to refine resi 30-50 in Chain A by phenix.real_space_refine, and my protein contains A, B, C chains of a identical sequence of 800 aas, will you please let me know how can I specify "residue 30-50 of Chain A" in the phenix.real_space_refine command? Smith

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neutron refinement of protonated Glu and residues with alternate conformation
by crystallogrphy 05 May '15

05 May '15

Hi, I am doing joint X-ray and neutron refinement for my structure. I found a few residues with two alternate conformations. After I generated alternation conformations, I used phenix.readyset to generate hydrogen and deuterium atoms for D/H atoms. However, phenix.readyset only gives H atoms for exchangable H atoms, such as the amide H atoms. The reason is that A and B letters have been assigned for the alternate conformation, not for the D/H atoms for particular conformations. Could anyone know how to solve this problem? The second question is that I found one Glu residue is protonated at OE1 atom of its carboxylate side chain. How could I generate protonated Glu? Do I need a strain file for this? Thanks! Qun

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SA
by Irina PROKHOROVA 01 May '15

01 May '15

Hello, I am trying to run coordinate refinement 5 cycles with first cycle of simulated annealing (torsion) via command line. Here is a part of my params file that I adapted from my colleges: refinement.main { number_of_macro_cycles = 5 target = *ml mlhl ml_sad ls simulated_annealing_torsion = True } simulated_annealing { mode = every_macro_cycle second_and_before_last once *first first_half } refinement.refine { strategy = *individual_sites individual_sites_real_space rigid_body \ individual_adp group_adp tls occupancies group_anomalous sites { individual = segid *A individual = segid *B } As a result I get the Error Unused parameter definitions: simulated_annealing.mode (file "refine.params", line 26) Could you help me with the syntax, please. Should I include sites definition for simulated annealing? Irina

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