- phenixbb - phenix-online.org

Re: [phenixbb] Phenix installation on macOS 14 Sonoma
by Klureza, Maggie 31 Dec '23

31 Dec '23

Hi all, Reviving this thread (or trying to, anyway - TBD if I can successfully reply to a thread begun before I'd joined the phenixbb list!), I recently updated my Mac OS to 14/Sonoma, and am now also having issues getting Phenix to work. As directed on the installers page <https://phenix-online.org/download/phenix/release/>, I downloaded the supplied fix <https://phenix-online.org/download/sonoma_fix.tar.gz>, extracted the tarball, and ran that code as `sudo Downloads/sonoma_fix/fix_wxpython.sh /Applications/phenix-1.19.2-4158`. This was the resulting output/error I got: Password: Removing old version of wxPython ================================ Downloads/sonoma_fix/fix_wxpython.sh: line 36: ./bin/conda.exe: No such file or directory Installing new version of wxPython ================================== Downloads/sonoma_fix/fix_wxpython.sh: line 42: ./bin/conda.exe: No such file or directory The wxPython package has been updated in /Applications/phenix-1.20.1-4487. Sure enough, when I went to my phenix installation and looked in conda_base/bin, there was no file named `conda.exe` present. This was true for both my prior installation (phenix-1.19.2-4158) and when I tried a newly downloaded version (phenix-1.20.1-4487). Can anyone tell me how I get that conda.exe file included with the Phenix download/how else I might be able to run Phenix with this OS? (I sent an email about this to help(a)phenix-online.org before thinking to hunt through the phenixbb archive, so apologies to whoever checks that email and is getting this message twice!) Many thanks, Maggie

1 0

geometrical restraints between symmetry related chains
by Jorge Iulek 29 Dec '23

29 Dec '23

Dear all, I am working currently on a structure that should be "peptide bond" between chains, but the "second" part of the chain is in a symmetry related peer. Numbering is continuous and there are justifications to why the chains are separately named with different chain ID's. By the way, this "connection" is "full of glycines" so a kind of flexible, but a continuous stretch can be seen at "reasonable" density (and despite low resolution). To better explain, say I have chain C residue x to be bound to chain K, at symm operation -x-1,y-1/2,-z-1/2, residue x + 1. I would prefer to really refine the presence of these "connecting" glycines, of course with due geometrical restraints imposed (precious at this low resolution). phenix.refine offers: refinement.geometry_restraints.edits at bond with the possibility to indicate the symmetry_operation for the "second atom" within the bond. But this "symmetry_operation" indication is not available (?) for the other geometry_restraints edits, like angle, dihedral, etc. (eventually, planarity might also make easier). Do I miss anything here? Currently, I see 3 possibilities: a) somehow (how?) I can add angle, dihedral restraints in involving chains in symmetry related operations b) I bring the symmetry related chain to its non "symmetry related" position and change chains names/residues ID, etc., so I go into this go/return of naming at each step of the refinement work/analysis c) I add "extra" ( + - like alternate conformation residues) residues to each end of the connection, such that these extra residues will receive due conventional geometrical restraints (as phenix.refine does for contiguous residues in a chain) but I force them to be on the same position (and probably declare 0.5 occupancy for these overlying residues). "a" should be the easiest, if available somehow; "b" would be cumbersome during the refinement/analysis process; "c" seems to be the most complex but maybe the best if it works. Nevertheless, someone might have an easier suggestion. Thanks, Jorge

3 3

Phenix windows distortion windows
by Dmitry Semchonok 28 Dec '23

28 Dec '23

Dear colleagues, I am not sure of the reason, but when I run Phenix, I get the following distortion of the Phenix window. Then, the distortion disappears if I move the cursor somewhere else and click somewhere out of the Phenix window. (please see attachment) Do you know the reasons and how to fix that? Phenix version - 1.21-5187 WSL Windows 11 I will try to 1. roll-back windows drivers 2. update Phenix Kind regards, Dmitry

1 1

Re: [phenixbb] phenixbb Digest, Vol 216, Issue 7 (out of office)
by Elisabeth Laurent 27 Dec '23

27 Dec '23

Thank you for your e-mail. I am out of office until January 2nd, 2024. I will respond to your e-mail as soon as possible upon my return. For urgent matters please contact: bmca(a)boku.ac.at Thank you for your understanding. With kind regards, Elisabeth Laurent >>> <phenixbb-request(a)phenix-online.org> 27.12.23 17:32 >>> Send phenixbb mailing list submissions to phenixbb(a)phenix-online.org To subscribe or unsubscribe via the World Wide Web, visit http://phenix-online.org/mailman/listinfo/phenixbb or, via email, send a message with subject or body 'help' to phenixbb-request(a)phenix-online.org You can reach the person managing the list at phenixbb-owner(a)phenix-online.org When replying, please edit your Subject line so it is more specific than "Re: Contents of phenixbb digest..." Today's Topics: 1. Re: phenix.model_vs_sequence not working as expected (Oleg Sobolev) 2. real space refinement of the model in cryo-EM map (Dmitry Semchonok) 3. Re: real space refinement of the model in cryo-EM map (Pavel Afonine) ---------------------------------------------------------------------- Message: 1 Date: Fri, 22 Dec 2023 11:21:13 -0800 From: Oleg Sobolev <osobolev(a)lbl.gov> To: "Tanner, John J." <TannerJJ(a)missouri.edu> Cc: "phenixbb(a)phenix-online.org" <phenixbb(a)phenix-online.org> Subject: Re: [phenixbb] phenix.model_vs_sequence not working as expected Message-ID: <CADd3otGkgta4heL2mHYB1sfkm_AxEw77Psd7RdS+pGQhjED7dA(a)mail.gmail.com> Content-Type: text/plain; charset="utf-8" Hi John, Thank you for reporting the issue. I have fixed it. This tool should work again in Phenix builds starting from 5188. Best regards, Oleg Sobolev. On Wed, Dec 20, 2023 at 9:35?AM Tanner, John J. <TannerJJ(a)missouri.edu> wrote: > I?ve noticed that command line phenix.model_vs_sequence does not work in > phenix-1.21rc1-5156. > > > > Here?s the data: > > > > [tannerjj@dizzy pdbs]$ which phenix.model_vs_sequence > > /linux/src/phenix-1.21rc1-5156/build/bin/phenix.model_vs_sequence > > [tannerjj@dizzy pdbs]$ phenix.model_vs_sequence 8DKP.pdb > ../depo/8DKP.fasta > > Traceback (most recent call last): > > File > "/linux/src/phenix-1.21rc1-5156/build/../modules/cctbx_project/mmtbx/command_line/model_vs_sequence.py", > line 75, in <module> > > run(sys.argv[1:]) > > File > "/linux/src/phenix-1.21rc1-5156/build/../modules/cctbx_project/mmtbx/command_line/model_vs_sequence.py", > line 48, in run > > pdb_in = iotbx.pdb.inpu(params.input.pdb_file) > > AttributeError: 'module' object has no attribute 'inpu' > > > > > > It worked fine in phenix-1.20.1-4487: > > > > [tannerjj@dizzy pdbs]$ source /linux/src/phenix-1.20.1-4487/phenix_env.csh > > [tannerjj@dizzy pdbs]$ which phenix.model_vs_sequence > > /linux/src/phenix-1.20.1-4487/build/bin/phenix.model_vs_sequence > > [tannerjj@dizzy pdbs]$ phenix.model_vs_sequence 8DKP.pdb > ../depo/8DKP.fasta > > Skipping non-polymer chain 'A' > > Skipping non-polymer chain 'B' > > Skipping non-polymer chain 'A' > > Skipping non-polymer chain 'B' > > Chain 'A': > > best matching sequence: 8DKP_1|Chains > > sequence identity: 100.00% > > 10 residue(s) missing from PDB chain (3 at start, 1 at end) > > 1 gap(s) in chain > > > > > > PDB file ---QSTLRRAITAAYRRPETECLPPLVEAATQSKEIRDAAASTARKLIEALRGKHXXXXX > > > |||||||||||||||||||||||||||||||||||||||||||||||||||| > > > sequence SRPQSTLRRAITAAYRRPETECLPPLVEAATQSKEIRDAAASTARKLIEALRGKHSGSGS > > > > > PDB file XGSXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX > > > || > > > sequence SGS--------------------------------------------------------- > > > > > PDB file XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXMMGEQFVTGETIREA > > > ||||||||||||||| > > > sequence ---------------------------------------------MMGEQFVTGETIREA > > > > > PDB file LKRSKELEEKGFSYSYDMLGEAATTAADAERYYRDYESAIHAIGKASAGRGIYEGPGISI > > > |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| > > > sequence LKRSKELEEKGFSYSYDMLGEAATTAADAERYYRDYESAIHAIGKASAGRGIYEGPGISI > > > > > PDB file KLSALHPRYSRAQAARVMGELLPRVKALALLAKNYDIGLNIDAEEADRLELSLDLLEVLC > > > |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| > > > sequence KLSALHPRYSRAQAARVMGELLPRVKALALLAKNYDIGLNIDAEEADRLELSLDLLEVLC > > > > > PDB file LDGDLSGWNGMGFVVQAYGKRCPFVLDFIIDLARRSGRRIMVRLVKGAYWDAEIKRAQLD > > > |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| > > > sequence LDGDLSGWNGMGFVVQAYGKRCPFVLDFIIDLARRSGRRIMVRLVKGAYWDAEIKRAQLD > > > > > PDB file GLADFPVFTRKIHTDVSYIACAAKLLAATDVVFPQFATHNAQTLAAIYHMAGKDFHVGKY > > > |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| > > > sequence GLADFPVFTRKIHTDVSYIACAAKLLAATDVVFPQFATHNAQTLAAIYHMAGKDFHVGKY > > > > > PDB file EFQCLHGMGEPLYEEVVGRGKLDRPCRIYAPVGTHETLLAYLVRRLLENGANSSFVHRIN > > > |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| > > > sequence EFQCLHGMGEPLYEEVVGRGKLDRPCRIYAPVGTHETLLAYLVRRLLENGANSSFVHRIN > > > > > PDB file DPKVSIDELIADPVEVV- > > ||||||||||||||||| > > sequence DPKVSIDELIADPVEVVR > > > > Chain 'B': > > best matching sequence: 8DKP_1|Chains > > sequence identity: 100.00% > > 8 residue(s) missing from PDB chain (0 at start, 1 at end) > > 1 gap(s) in chain > > > > > > PDB file SRPQSTLRRAITAAYRRPETECLPPLVEAATQSKEIRDAAASTARKLIEALRGKHXXXXX > > > ||||||||||||||||||||||||||||||||||||||||||||||||||||||| > > > sequence SRPQSTLRRAITAAYRRPETECLPPLVEAATQSKEIRDAAASTARKLIEALRGKHSGSGS > > > > > PDB file XXSXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX > > > | > > > sequence SGS--------------------------------------------------------- > > > > > PDB file XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXMMGEQFVTGETIREA > > > ||||||||||||||| > > > sequence ---------------------------------------------MMGEQFVTGETIREA > > > > > PDB file LKRSKELEEKGFSYSYDMLGEAATTAADAERYYRDYESAIHAIGKASAGRGIYEGPGISI > > > |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| > > > sequence LKRSKELEEKGFSYSYDMLGEAATTAADAERYYRDYESAIHAIGKASAGRGIYEGPGISI > > > > > PDB file KLSALHPRYSRAQAARVMGELLPRVKALALLAKNYDIGLNIDAEEADRLELSLDLLEVLC > > > |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| > > > sequence KLSALHPRYSRAQAARVMGELLPRVKALALLAKNYDIGLNIDAEEADRLELSLDLLEVLC > > > > > PDB file LDGDLSGWNGMGFVVQAYGKRCPFVLDFIIDLARRSGRRIMVRLVKGAYWDAEIKRAQLD > > > |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| > > > sequence LDGDLSGWNGMGFVVQAYGKRCPFVLDFIIDLARRSGRRIMVRLVKGAYWDAEIKRAQLD > > > > > PDB file GLADFPVFTRKIHTDVSYIACAAKLLAATDVVFPQFATHNAQTLAAIYHMAGKDFHVGKY > > > |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| > > > sequence GLADFPVFTRKIHTDVSYIACAAKLLAATDVVFPQFATHNAQTLAAIYHMAGKDFHVGKY > > > > > PDB file EFQCLHGMGEPLYEEVVGRGKLDRPCRIYAPVGTHETLLAYLVRRLLENGANSSFVHRIN > > > |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| > > > sequence EFQCLHGMGEPLYEEVVGRGKLDRPCRIYAPVGTHETLLAYLVRRLLENGANSSFVHRIN > > > > > PDB file DPKVSIDELIADPVEVV- > > ||||||||||||||||| > > sequence DPKVSIDELIADPVEVVR > > > > [tannerjj@dizzy pdbs]$ > > > > > > > _______________________________________________ > phenixbb mailing list > phenixbb(a)phenix-online.org > http://phenix-online.org/mailman/listinfo/phenixbb > Unsubscribe: phenixbb-leave(a)phenix-online.org >

1 0

real space refinement of the model in cryo-EM map
by Dmitry Semchonok 27 Dec '23

27 Dec '23

Dear colleagues, Does anyone know how to improve the Ramachandran plot Z score (Rama-Z)? Ours seems to be too good (low) 🙂 Is there any cure in Phenix for that? Maybe changing certain parameters/restraints can aid? Thank you. Kind regards, Dmitry

2 1

phenix.model_vs_sequence not working as expected
by Tanner, John J. 22 Dec '23

22 Dec '23

I’ve noticed that command line phenix.model_vs_sequence does not work in phenix-1.21rc1-5156. Here’s the data: [tannerjj@dizzy pdbs]$ which phenix.model_vs_sequence /linux/src/phenix-1.21rc1-5156/build/bin/phenix.model_vs_sequence [tannerjj@dizzy pdbs]$ phenix.model_vs_sequence 8DKP.pdb ../depo/8DKP.fasta Traceback (most recent call last): File "/linux/src/phenix-1.21rc1-5156/build/../modules/cctbx_project/mmtbx/command_line/model_vs_sequence.py", line 75, in <module> run(sys.argv[1:]) File "/linux/src/phenix-1.21rc1-5156/build/../modules/cctbx_project/mmtbx/command_line/model_vs_sequence.py", line 48, in run pdb_in = iotbx.pdb.inpu(params.input.pdb_file) AttributeError: 'module' object has no attribute 'inpu' It worked fine in phenix-1.20.1-4487: [tannerjj@dizzy pdbs]$ source /linux/src/phenix-1.20.1-4487/phenix_env.csh [tannerjj@dizzy pdbs]$ which phenix.model_vs_sequence /linux/src/phenix-1.20.1-4487/build/bin/phenix.model_vs_sequence [tannerjj@dizzy pdbs]$ phenix.model_vs_sequence 8DKP.pdb ../depo/8DKP.fasta Skipping non-polymer chain 'A' Skipping non-polymer chain 'B' Skipping non-polymer chain 'A' Skipping non-polymer chain 'B' Chain 'A': best matching sequence: 8DKP_1|Chains sequence identity: 100.00% 10 residue(s) missing from PDB chain (3 at start, 1 at end) 1 gap(s) in chain PDB file ---QSTLRRAITAAYRRPETECLPPLVEAATQSKEIRDAAASTARKLIEALRGKHXXXXX |||||||||||||||||||||||||||||||||||||||||||||||||||| sequence SRPQSTLRRAITAAYRRPETECLPPLVEAATQSKEIRDAAASTARKLIEALRGKHSGSGS PDB file XGSXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX || sequence SGS--------------------------------------------------------- PDB file XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXMMGEQFVTGETIREA ||||||||||||||| sequence ---------------------------------------------MMGEQFVTGETIREA PDB file LKRSKELEEKGFSYSYDMLGEAATTAADAERYYRDYESAIHAIGKASAGRGIYEGPGISI |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| sequence LKRSKELEEKGFSYSYDMLGEAATTAADAERYYRDYESAIHAIGKASAGRGIYEGPGISI PDB file KLSALHPRYSRAQAARVMGELLPRVKALALLAKNYDIGLNIDAEEADRLELSLDLLEVLC |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| sequence KLSALHPRYSRAQAARVMGELLPRVKALALLAKNYDIGLNIDAEEADRLELSLDLLEVLC PDB file LDGDLSGWNGMGFVVQAYGKRCPFVLDFIIDLARRSGRRIMVRLVKGAYWDAEIKRAQLD |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| sequence LDGDLSGWNGMGFVVQAYGKRCPFVLDFIIDLARRSGRRIMVRLVKGAYWDAEIKRAQLD PDB file GLADFPVFTRKIHTDVSYIACAAKLLAATDVVFPQFATHNAQTLAAIYHMAGKDFHVGKY |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| sequence GLADFPVFTRKIHTDVSYIACAAKLLAATDVVFPQFATHNAQTLAAIYHMAGKDFHVGKY PDB file EFQCLHGMGEPLYEEVVGRGKLDRPCRIYAPVGTHETLLAYLVRRLLENGANSSFVHRIN |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| sequence EFQCLHGMGEPLYEEVVGRGKLDRPCRIYAPVGTHETLLAYLVRRLLENGANSSFVHRIN PDB file DPKVSIDELIADPVEVV- ||||||||||||||||| sequence DPKVSIDELIADPVEVVR Chain 'B': best matching sequence: 8DKP_1|Chains sequence identity: 100.00% 8 residue(s) missing from PDB chain (0 at start, 1 at end) 1 gap(s) in chain PDB file SRPQSTLRRAITAAYRRPETECLPPLVEAATQSKEIRDAAASTARKLIEALRGKHXXXXX ||||||||||||||||||||||||||||||||||||||||||||||||||||||| sequence SRPQSTLRRAITAAYRRPETECLPPLVEAATQSKEIRDAAASTARKLIEALRGKHSGSGS PDB file XXSXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX | sequence SGS--------------------------------------------------------- PDB file XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXMMGEQFVTGETIREA ||||||||||||||| sequence ---------------------------------------------MMGEQFVTGETIREA PDB file LKRSKELEEKGFSYSYDMLGEAATTAADAERYYRDYESAIHAIGKASAGRGIYEGPGISI |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| sequence LKRSKELEEKGFSYSYDMLGEAATTAADAERYYRDYESAIHAIGKASAGRGIYEGPGISI PDB file KLSALHPRYSRAQAARVMGELLPRVKALALLAKNYDIGLNIDAEEADRLELSLDLLEVLC |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| sequence KLSALHPRYSRAQAARVMGELLPRVKALALLAKNYDIGLNIDAEEADRLELSLDLLEVLC PDB file LDGDLSGWNGMGFVVQAYGKRCPFVLDFIIDLARRSGRRIMVRLVKGAYWDAEIKRAQLD |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| sequence LDGDLSGWNGMGFVVQAYGKRCPFVLDFIIDLARRSGRRIMVRLVKGAYWDAEIKRAQLD PDB file GLADFPVFTRKIHTDVSYIACAAKLLAATDVVFPQFATHNAQTLAAIYHMAGKDFHVGKY |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| sequence GLADFPVFTRKIHTDVSYIACAAKLLAATDVVFPQFATHNAQTLAAIYHMAGKDFHVGKY PDB file EFQCLHGMGEPLYEEVVGRGKLDRPCRIYAPVGTHETLLAYLVRRLLENGANSSFVHRIN |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| sequence EFQCLHGMGEPLYEEVVGRGKLDRPCRIYAPVGTHETLLAYLVRRLLENGANSSFVHRIN PDB file DPKVSIDELIADPVEVV- ||||||||||||||||| sequence DPKVSIDELIADPVEVVR [tannerjj@dizzy pdbs]$

2 1

Two-year postdoctoral position in time-resolved crystallography at IBS in Grenoble
by Elke De Zitter 22 Dec '23

22 Dec '23

Dear all, We have an immediate opening for a two-year postdoctoral researcher in SNaX team of the DYNAMOP group at the Institute for Structural Biology in Grenoble (France). The successful candidate will work on the development and optimization of bio-scavengers towards toxic organophosphorus compounds. To attain this goal, the researcher will use time-resolved crystallography and in silico protein design methods. The position is funded by the French National Research Agency via the University Grenoble Alpes, and is open for a young researcher. Applicants must have obtained a Ph.D. in structural biology, biochemistry, biophysics, physics, chemistry, or a related field, no more than two years before the start of the project. The candidate must show a track-record of publications in peer-reviewed journals, and is expected to be proficient in English and highly motivated to learn new skills. The candidate will work in the multidisciplinary DYNAMOP group and thus needs to be a good team player as well as being capable of working independently. While the research will be carried out in English, non-French-speaking candidates are expected to learn the basics of French in order to facilitate communication and integration into the laboratory. Experience with one or more of the following skills would be highly evaluated: protein design or the usage of artificial intelligence for structural biology, protein expression and purification, protein crystallization and macromolecular crystallography, serial crystallography, programming or scripting. Interested candidates can apply via [ https://emploi.univ-grenoble-alpes.fr/offres/doctorants/postdoctoral-resear… | https://emploi.univ-grenoble-alpes.fr/offres/doctorants/postdoctoral-resear… ] . We advice to contact Elke De Zitter ( elke.de-zitter(a)ibs.fr ) to obtain more information about the postdoctoral position and application procedure. All the best, Elke Elke De Zitter Institut de Biologie Structurale - IBS group DYNAMOP 71 avenue des Martyrs 38044 Grenoble Cedex 9, France +33 4 57 42 86 56 elke.de-zitter(a)ibs.fr

1 0

unassigned densities
by Dmitry Semchonok 18 Dec '23

18 Dec '23

Dear colleagues, Is there a way to assign cryo-EM densities not included in the model sequence? Do you have any tools that can help? More closely, is there a way to screen the cryo-EM map + model, point out the unassigned densities, and provide the possible structures to fit in (e.g., water molecules, etc.)? Thank you. Kind regards, Dmitry

2 1

math behind beamstop_shadow_outliers
by Gao, Yunyun 13 Dec '23

13 Dec '23

Hi everyone, While I can find references for other outlier rejection options in scaling.outlier_rejction, there is none for beamstop_shadow_outliers. I am wondering what is the math behind z_lim_ac and z_lim_c. Another question would be: Does the same criteria also apply for the medium-resolution (e.g. 6-8 A) reflections? (like reflections under the beamstop support) Thanks! Best regards, Yunyun ------------------------------------ Yunyun Gao, Dr HARBOR Universitaet Hamburg Tel +49 (0)40 42838-3685

1 0

Bug in optimize weights
by Mark Saper 08 Dec '23

08 Dec '23

I am running build 5156 on macOS 13.6.1. I am refining a multi-molecule with imperfect NCS. When I tried to use "Optimize X-ray/sterochemistry" and "Optimize X-ray/ADP weight” the program aborted with an error during the first cycle. The error was: ====================== XYZ individual (reciprocal space) ====================== AttributeError I submitted a bug report via the internal bug report system. I would appreciate how to get around this problem. Should I try the previous stable version? Many thanks, Mark _____________________ Mark A. Saper, Ph.D. Visiting Professor Dept of Microbiology and Molecular Genetics Hebrew University Faculty of Medicine Associate Professor Emeritus of Biological Chemistry University of Michigan Medical School saper(a)umich.edu <mailto:[email protected]> | +972 52 815-0480

1 0