October 2012 - phenixbb - phenix-online.org

problem installing Phenix 1.8.1 on Fedora16
by Marianna Biadene 22 Oct '12

22 Oct '12

Dear all, I am trying to install Phenix 1.8.1-1168 on my Linux 64bit, Fedora 16. If I try to install it in the default directory (/usr/local) I have no problem, but when I try to install it in /usr/local/bin using the command written in the documentation (http://www.phenix-online.org/documentation/install.htm) ./install --prefix=</usr/local/bin> I got the following error message: -bash: syntax error near unexpected token `newline' I am not a super expert in Linux and I have tried to search in Internet for a solution but I am lost. Any idea of how could I solve this problem? Thanks a lot, Marianna -- Dr. Marianna Biadene Division of Biological Chemistry - Group Prof. Scheffzek Biocenter Medical University Innsbruck Innrain 80 / 4 6020 Innsbruck Austria Phone: +43 512 9003 70336

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xyz and adp weight optimisation
by Alex Theodossis 19 Oct '12

19 Oct '12

Dear bb, I have made use of the target weight optimisation feature with great results. The question is, having optimised these weighting terms, how can I use the optimised values in subsequent runs without having to keep the optimisation option switched on? In the last round of refinement I get: Best XYZ weight: 9.000 Best ADP weight: 0.695 But the output .eff file does not seem to have saved these values for use in subsequent refinements: target_weights { optimize_xyz_weight = True optimize_adp_weight = True wxc_scale = 0.5 wxu_scale = 1 wc = 1 wu = 1 fix_wxc = None fix_wxu = None Is it appropriate to enter the optimised values in the fix_wxc and fix_wxu fields? Thanks in advance

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Re: [phenixbb] Metal Coordination and symmetry operation
by Pavel Afonine 19 Oct '12

19 Oct '12

Hi Alex, thanks for the file - I will have a closer look. Did you mean the restraint did not work or it worked but you wanted something else? (I'm just trying to understand if this is a Phenix problem that we need to fix). Pavel On 10/18/12 10:30 PM, Alex Theodossis wrote: > Hi Pavel, > > thanks for the info. With it I was able to correctly define the > symmetry-related links as per this example: > > refinement.geometry_restraints.edits { > bond { > action = *add > atom_selection_1 = name ZN and chain C and resname ZN and resseq > 1 > atom_selection_2 = name NE2 and chain A and resname HIS and altid > A and resseq 39 > symmetry_operation = -x+1,y+1/2,-z+1/2 > distance_ideal = 2.030000 > sigma = 0.050 > } > > Unfortunately, this didn't have the desired result. Instead, the > addition of riding hydrogens fixed the problem. > I've also attached the relevant fragment of the refined model as > requested. > > Cheers, > > Alex > > > > On 17 October 2012 13:04, Pavel Afonine <pafonine(a)lbl.gov > <mailto:[email protected]>> wrote: > > Hi Alex, > > Nigel is the best person to reply, so he may provide more > comments. My understanding is that phenix.metal_coordination > command (or whatever the equivalent click in the GUI is) should > account for symmetry related atoms. If not you can fix it > manually. First create edits file using phenix.metal_coordination > and then add symmetry related bonds as described here: > > http://www.phenix-online.org/documentation/refinement.htm#anch353 > > Also, could you please send me the PDB file or its portion > containing relevant to your question atoms and I will have a > closer look? > > Pavel > > > On 10/16/12 6:33 PM, Alex Theodossis wrote: >> >> Dear bb, >> >> I am trying to refine a Zn ion coordinated by symmetry >> related residues. To avoid groups being pushed away. I have >> use phenix.metal_coordination to >> generate the necessary link edits. However only non-symmetry >> related interactions are accounted for. Is there a relevant >> option I can switch on? >> Alternatively, does anyone have an example of the syntax >> required to define the necessary symmetry operations in the >> elbow.edits file? >> >> Thanks in advance. >> >> >> >> >> _______________________________________________ >> phenixbb mailing list >> phenixbb(a)phenix-online.org <mailto:[email protected]> >> http://phenix-online.org/mailman/listinfo/phenixbb > >

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Re: [phenixbb] Metal Coordination and symmetry operation
by Alex Theodossis 19 Oct '12

19 Oct '12

> > Dear bb, > > I am trying to refine a Zn ion coordinated by symmetry related residues. > To avoid groups being pushed away. I have use phenix.metal_coordination to > generate the necessary link edits. However only non-symmetry related > interactions are accounted for. Is there a relevant option I can switch on? > Alternatively, does anyone have an example of the syntax required to > define the necessary symmetry operations in the elbow.edits file? > > Thanks in advance. >

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Re: [phenixbb] Table 1 stastics
by Nathaniel Echols 18 Oct '12

18 Oct '12

On Thu, Oct 18, 2012 at 8:45 AM, Katherine Sippel <katherine.sippel(a)gmail.com> wrote: > Part of the problem could lie in whether he input the original mtz as > intensities or not. In older versions of phenix some intensities were > dropped if they were below the cutoff and particularly for high res data the > completeness would go down significantly. I know you have implemented the > French and Wilson conversion in the newer versions but if he comes from a > lab like my old one and is refining off of intensities that could be the > culprit. This is a good point, but it depends on the version of Phenix, the type of input data, and how the data file was processed. I checked my code for Table 1 and if the input data are intensities, the negative observations should *not* be discarded. The same goes for phenix.refine, among other programs. However, if amplitudes were used as input for Table 1, and had previously been filtered through a program that does not perform the French & Wilson treatment, they may be missing some data (most of which will probably be at high resolution). One caveat: the reflection file editor in Phenix has an option to convert intensities to amplitudes, but this will not run F&W, which is perhaps a bug... -Nat

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Table 1 stastics
by Andrew Waight 18 Oct '12

18 Oct '12

Hi All, Thanks for Phenix! Anyway quick question, I tried out the "generate Table1" utility for fun and noticed that my I/SigI and completeness do not match what is found in my XSCALE file. From Table 1 Completeness (%) 98.62 (90.57) Mean I/sigma(I) 7.39 (1.59) Wilson B-factor 59.78 R-sym R-factor 0.2006 (0.3275) R-free 0.2241 (0.3739) From XSCALE SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 AS FUNCTION OF RESOLUTION RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR COMPARED I/SIGMA R-meas CC(1/2) Anomal SigAno Nano LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected Corr 20.00 313 69 72 95.8% 3.6% 4.6% 313 30.88 4.3% 99.9* 8 0.725 54 10.00 2174 471 471 100.0% 3.9% 4.8% 2174 28.71 4.4% 99.8* 34* 0.972 382 6.00 8195 1983 1992 99.5% 4.7% 5.3% 8160 20.70 5.4% 99.8* 12* 0.913 1299 5.00 8055 1818 1820 99.9% 7.0% 6.9% 8051 17.73 7.9% 99.5* 7 0.892 1337 4.50 7207 1634 1636 99.9% 6.0% 6.2% 7207 20.06 6.8% 99.6* -1 0.824 1163 4.00 9603 2479 2521 98.3% 6.8% 6.7% 9536 17.05 7.9% 99.4* -2 0.819 1369 3.60 13641 3141 3156 99.5% 9.6% 9.5% 13621 13.71 11.0% 99.1* -2 0.799 2073 3.20 22112 4948 4951 99.9% 16.5% 16.6% 22083 8.82 18.8% 98.1* 4 0.810 3383 3.00 14155 3550 3579 99.2% 27.8% 27.7% 14058 5.45 32.1% 94.6* -1 0.742 1875 2.80 19676 4584 4611 99.4% 44.9% 46.2% 19604 3.71 51.2% 88.5* 3 0.740 2750 2.60 26749 6192 6202 99.8% 76.3% 78.4% 26686 2.20 87.2% 71.8* 1 0.717 3598 2.40 33999 8339 8388 99.4% 130.9% 132.7% 33810 1.26 150.6% 48.5* 1 0.671 4170 2.30 22347 5332 5348 99.7% 198.4% 206.4% 22276 0.85 227.7% 31.5* 0 0.623 2685 total 188226 44540 44747 99.5% 9.0% 9.4% 187579 7.09 10.3% 99.8* 2 0.755 26138 How does Phenix compute these parameters? Obviously my I/sigI has gotten much better (1.59 versus 0.85) but the scaling statistics should be the correct ones. Thanks, Drew

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close contact and torsion angle
by hchxia＠ujs.edu.cn 12 Oct '12

12 Oct '12

Hi, There are some close contacts (hydrogen bonds) in my refined model. Can I just ignore it, delete it or what? I added hydrogen for refinement since the resolution is 1.47 A. Should I remove all these added hydrogens and refine again? Second question is there are several outilers of torsion angles (6 from Ramachandran plot in coot ). But 16 are outside expected Ramachandran regions from the validation report from PDB bank(ADIT) . What is the cause? And should I re-refine to correct them? Or just go ahead to deposit it? Thanks! chuan

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how to continue an aborted phenix.refine
by hchxia＠ujs.edu.cn 11 Oct '12

11 Oct '12

Hi! I aborted a run of phenix.refine due to linux problem. Is there a way to continue from the aborted point to finish the run? or I have to start from 0 to rerun it ? Thanks a lot! chuan

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OS X 10.8 Mountain Lion
by Alexander Batyuk 10 Oct '12

10 Oct '12

Dear all, Could anybody confirm that Phenix does or does not run on OS X 10.8 Mountain Lion, please? Best wishes, Alex -- Alex Batyuk The Plueckthun Lab www.bioc.uzh.ch/plueckthun

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labelit and latest mosflm
by "Weiergräber, Oliver H." 04 Oct '12

04 Oct '12

Hello, the labelit.index executable provided with phenix 1.8.1 has a problem with the latest mosflm (7.0.9, as included in ccp4 6.3.0): "MosflmVersionError: mosflm versions after 7.0.8 not supported" Is there any reason to believe that mosflm 7.0.9 has really become incompatible with labelit? If not, can the version check be overridden as a temporary fix? Best, Oliver ================================================ PD Dr. Oliver H. Weiergräber Institute of Complex Systems ICS-6: Structural Biochemistry Tel.: +49 2461 61-2028 Fax: +49 2461 61-9540 ================================================ ------------------------------------------------------------------------------------------------ ------------------------------------------------------------------------------------------------ Forschungszentrum Juelich GmbH 52425 Juelich Sitz der Gesellschaft: Juelich Eingetragen im Handelsregister des Amtsgerichts Dueren Nr. HR B 3498 Vorsitzender des Aufsichtsrats: MinDir Dr. Karl Eugen Huthmacher Geschaeftsfuehrung: Prof. Dr. Achim Bachem (Vorsitzender), Karsten Beneke (stellv. Vorsitzender), Prof. Dr.-Ing. Harald Bolt, Prof. Dr. Sebastian M. Schmidt ------------------------------------------------------------------------------------------------ ------------------------------------------------------------------------------------------------ Kennen Sie schon unsere app? http://www.fz-juelich.de/app

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