- phenixbb - phenix-online.org

phasine error
by vennila Natesan 11 Jun '09

11 Jun '09

Dear members I am having solved strcutures for some five datasets of the same protein. All the cases autobuild builds ~97% of residues. I want to compare the phasing among those. Can we calculate the phasing error in the units of degrees in autosol? In all the cases, the Bayesian CC is between 45 and 56 and FOM is between 0.42 and 0.47.Is there any option in phenix to know the phasing error in degrees?

3 3

not enough memory error in Resolve/AutobuildWizard
by Tatyana Sysoeva 10 Jun '09

10 Jun '09

Hello! I'm trying to run AutobuildWizard on distant computer cluster. Runs failed. In Autobuild log file there is a message: *TRIED resolve_giant ...NEED A BIGGER VERSION... TRIED resolve ...NEED A BIGGER VERSION... TRIED resolve_giant ...NEED A BIGGER VERSION... TRIED resolve_huge ...NEED A BIGGER VERSION... child process stderr output: command: 'AutoBuild_run_1_/TEMP0/temporary.com' Sorry, not enough memory for RESOLVE ---------------------------------- TRIED resolve_extra_huge ...but not OK ******************************************************************************** Failed to carry out AutoBuild_set_up_build: ******************************************************************************** * Some Autobuild runs were ok, some stopped with that error message. What am I doing wrong? I installed Phenix1.4-3, locally to my home folder, run it from script file in queue. As I found this Linux computer cluster has next parameters - 1 login node: -Sun SunFire v20z 1U Rackmount Box -Dual 2.4 GHz AMD Opteron Processors -8 GB of ECC RAM Could you advise something to start with to find a problem? Sincerely, Tanya

8 11

Water/residue alternative conformations
by Roeland Boer 08 Jun '09

08 Jun '09

Dear all, I'm refining a 1.45 Ang structure in which I have several residues that have alternate conformations. These alternate conformations in some cases coincide with additional density that suggests the presence of a water molecule, appropriately positioned to make hydrogen bonds with near atoms. I have modeled partially occupied waters in these additional densities and linked their occupancies with the alternate conformation that is not clashing with the water in question. My problem is that these partially occupied waters are pushed away by the 'overlapping' alternate conformation of the amino acids. I guess there's an antibump restraint somewhere? How can I tell phenix that these alternate waters are not sterically clashing with the amino acid (since the sum occupancies of the water plus alternate conformation is 1)? The attached image shows one of those disordered residues after refinement. Water 1519 is pushed away from one alt conf (A) of Gln13, whereas the density suggests it should be making a hydrogen bond to OE1 of the altconf B of Gln13. I describe the occupancies of the situation in the attached image as below. refinement { refine { occupancies { constrained_group { selection = chain A and resseq 13 and altloc A selection = (chain A and resseq 13 and altloc B) or (resname HOH and resseq 1519 and altloc A) } } } } Thanks, Roeland Boer.

3 5

Re: [phenixbb] autosol error 1.4-3 when trying to specify deriv.inano=noinano
by Thomas C. Terwilliger 07 Jun '09

07 Jun '09

Hi Francis, Thanks again for the files. They did help me debug the autosol wizard for this case. It turns out that on the command line you cannot say something like, native.data=nat.mtz native.labels="I SIGI" \ deriv.data=deriv.mtz deriv.labels="I+ SIGI+ I- SIGI-" deriv.inano=inano because only the first native.something= gets read, the others are ignored, and similarly only the first deriv.something= gets read. instead all this has to go in a parameters file, and then it all works fine. I have adjusted the wizard to catch this situation and to stop and tell the user that they need to use a parameters file to set more than one parameter in the native, deriv, or wavelength scopes. All the best, Tom T

1 0

coordinates and map shifted after phenix.refine without simulated annealing
by hari jayaram 06 Jun '09

06 Jun '09

Hi i am using phenix version 1.4 release tag 70 hari@charlie:~$ phenix.refine --version ------------------------------------------------------------------------------- PHENIX: Python-based Hierarchical ENvironment for Integrated Xtallography Version: 1.4 Release tag: 70 Platform: intel-linux-2.6-x86_64 linux User: hari ------------------------------------------------------------------------------- I am seeing a strange shifting of my coordinates "out of my experimental phases map" before and after refinement without simulated annelaing I am at the final stages of my refinement. When I refine without simulated annealing the resulting model is shifted relative to my experimental phases map into which I build my model The phenix command line strategy i am using are rigid_body+individual_sites+individual_adp+tls .or the same strategy with simulated_annealing=true The output map coefficients fortunately match my model in both cases . But I am wondering why there is a difference. I am using the mlhl target for refinement to 3.1 A , My R and rfree is 28/31 . Any ideas why my model shifts without simulated annealing . All pdbs have the same CRYST record . I am using coot version 0.61 for my building and map display using fft inside of coot . hari

2 1

Re: [phenixbb] coordinates and map shifted after phenix.refine without simulated annealing
by Thomas C. Terwilliger 06 Jun '09

06 Jun '09

Hi Hari, What is your space group? I am guessing that the shift is along an axis where the origin is not fixed, for example the b axis in P21. This could happen with rigid-body refinement where a molecule can move as a whole so that the center of mass could move along that axis. Perhaps someone else can comment as to whether there is or could be an optional term in phenix.refine to maintain the center of mass at the same coordinate in such cases. All the best, Tom T >> Hi i am using phenix version 1.4 release tag 70 >> >> hari@charlie:~$ phenix.refine --version >> ------------------------------------------------------------------------------- >> PHENIX: Python-based Hierarchical ENvironment for Integrated >> Xtallography >> Version: 1.4 >> Release tag: 70 >> Platform: intel-linux-2.6-x86_64 linux >> User: hari >> ------------------------------------------------------------------------------- >> >> >> I am seeing a strange shifting of my coordinates "out of my experimental >> phases map" before and after refinement without simulated annelaing >> >> I am at the final stages of my refinement. When I refine without simulated >> annealing the resulting model is shifted relative to my experimental >> phases >> map into which I build my model >> The phenix command line strategy i am using are >> rigid_body+individual_sites+individual_adp+tls .or the same strategy with >> simulated_annealing=true >> >> The output map coefficients fortunately match my model in both cases . But >> I >> am wondering why there is a difference. >> I am using the mlhl target for refinement to 3.1 A , My R and rfree is >> 28/31 >> . >> >> Any ideas why my model shifts without simulated annealing . All pdbs have >> the same CRYST record . >> I am using coot version 0.61 for my building and map display using fft >> inside of coot . >> >> >> hari >> _______________________________________________ >> phenixbb mailing list >> phenixbb(a)phenix-online.org >> http://www.phenix-online.org/mailman/listinfo/phenixbb >>

2 2

autosol error 1.4-3 when trying to specify deriv.inano=noinano
by Francis E Reyes 05 Jun '09

05 Jun '09

------------------------------------------------------------ Starting AutoSol with the command: phenix.autosol Reading effective parameters from autosol.eff The key inano is not in var_type_dict...this means the command-line Wizard needs a conversion in the autosol.py script under 'Translating inputs' or else in excluded_inputs(['write_run_directory_to_file', 'carry_on', 'run', 'copy_run', 'delete_runs', 'display_runs', 'display_facts', 'display_summary', 'display_labels', 'coot', 'dry_run', 'stop', 'params_only', 'sites', 'atom_type', 'sites_file', 'seq_file', 'quick', 'data', 'f_prime', 'f_double_prime', 'labels', 'sites', 'atom_type', 'peak', 'infl', 'high', 'low', 'remote', 'native', 'deriv']) Any ideas? Thanks FR --------------------------------------------- Francis Reyes M.Sc. 215 UCB University of Colorado at Boulder gpg --keyserver pgp.mit.edu --recv-keys 67BA8D5D 8AE2 F2F4 90F7 9640 28BC 686F 78FD 6669 67BA 8D5D

2 1

Parallel Version of Phenix?
by Angelo Rossi 03 Jun '09

03 Jun '09

Hello Phenix Users and Developers: I am new to Phenix and am trying to help a colleague move his project using Phenix from a single workstation to a Linux cluster. My background is chemistry and high performance computing, but I am not intimately knowledgeable about the workings of Phenix. Are there parts of Phenix that can run on a Linux cluster in parallel. I understand that a good part of Phenix is written in python, but there are certainly numerically intensive aspects of structure refinement that could be amenable to parallelization. It would really help if you could provide an overview of those components that are now running in parallel. A search on the net did not reveal information about a parallel version of Phenix. Thank you for your attention and any possible help. Kind regards, A. R. Rossi

4 6

Fixing coordinates in phenix.refine_gui
by AMIT 02 Jun '09

02 Jun '09

Hi All Is it possible to fix only the coordinates(xyz's) of residues or individual atoms in phenix.refine_gui while refining it for rest of the atoms? Any suggestions will be helpful. Thanks in advance Amit. -- AMIT DAS, PROTEIN CRYSTALLOGRAPHY SECTION, SOLID STATE PHYSICS DIVISION, BARC, TROMBAY, MUMBAI-400085. INDIA. Alt E-mail:[email protected] <E-mail%3Aamitdas(a)barc.gov.in> PHONE:+91-22-25594688/4063 FAX:+91-22-25505151

3 2

mutate to polyAla in phenix.automr?
by Francis E Reyes 28 May '09

28 May '09

Is there an option or a phenix.* utility to mutate a MR model to poly ALA before the MR is done? Thanks! FR --------------------------------------------- Francis Reyes M.Sc. 215 UCB University of Colorado at Boulder gpg --keyserver pgp.mit.edu --recv-keys 67BA8D5D 8AE2 F2F4 90F7 9640 28BC 686F 78FD 6669 67BA 8D5D

13 39