- phenixbb - phenix-online.org

twin refinement
by subhash bihani 02 Mar '10

02 Mar '10

Hi i am refining a protein strucutre with space group P61. Intesity statistics doesnot suggest any twining but refmac and phenix xtriage suggest a twin operator with fraction 0.48. when refined with this twin operator R factors come dowm by 3-5% and also map looks much better. but upon closer inspceion it seems that maps are heavily biased toward the model in both refmac and phenix ( I have mutated one lysine to his and it changed the map to cover his). my question is why twin refinement maps are biased and what are the ways to overcome this. my second question is how to decide whether to use twin refinement or not. is it depends on R factor statistics or we have to check some other parameters. thanks in advance subhash bihani scientific officer Bhabha Atomic Research Centre Trombay-400085 Mumbai(M.S.) India Ph. +912594688 (o) +919322191020 -- Subhash Bihani Scientific Officer Solid State Physics Division Bhabha Atomic Research Centre Trombay, Mumbai-85 Ph. 25594688 (o) alternate email: subhashbihani(a)yahoo.co.in

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NCS restraints
by Mirek Cygler 28 Feb '10

28 Feb '10

Hi, I have NCS symmetry in my crystal and wouldlike to use it during the refinement. What is the strength of the restraints for the backbone, for the sidechains? How can I control these restraints? Thanks, Mirek

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Clarification on ADPs in PDB files for TLS refinement ?
by Phil Jeffrey 27 Feb '10

27 Feb '10

Hi, Having a discussion with a colleague yesterday on differences in Phenix and Refmac representations of TLS B-factors in the PDB file I came across two different definitions for what the PDB ANISOU U's correspond to as written by Phenix: 1. From necat.chem.cornell.edu/workshops/.../WK04_PavelAfonine.pdf on p.20 U(TOTAL)= U(ATOM) + U(TLS) + U(CRYST) and only U(atom) + U(tls) is stored in the PDB ANISOU card. 2. From http://proteincrystallography.org/ccp4bb/message8948.html "Utotal = Utls + Ulocal + Ucryst. So, the ANISOU records always contain Utotal and ATOM records contain isotropic equivalent of Utotal" Which is not the same thing. I suspect it's #1. Am I right ? I would think that U(cryst) is potentially a non-zero contribution to atomic ANISOU values but is actually applied before the TLS/Anisotropic B-factors are refined. As a tie-breaker between #1 and #2 the program documentation suggest that it is just U(tls)+U(atom) but the paragraph that nominally explains it is not short of of inconsistencies, referring to the ANISOU record as having the "the total B-factor (B_tls + B_individual)" whereas they're not only not B's (they are U's) but it's also not the *total* U or B by its own definitions. IMHO it would warrant a rewrite for clarity since B and U are used interchangeably and "total" has variable usage. Phil Jeffrey Princeton

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Re: [phenixbb] Map after refinement
by Xuewu Zhang 27 Feb '10

27 Feb '10

To Paul, No, I used the mtz format map file in coot. TO Pavel, I will send you the files tomorrow. The command I used is the simplest one: phenix.refine input.pdb input.mtz. By the way, the same thing happened to one of my colleagues here a while ago. She solved the problem by updating to the then new 1.5 version. Thanks you guys for the quick replies. Xuewu Zhang UT Southwestern Medical Center On Fri, Feb 26, 2010 at 4:29 PM, <phenixbb-request(a)phenix-online.org> wrote: > 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. Int'l Workshop on Macromolecular Crystallography - South > America (Alejandro Buschiazzo) > 2. Re: Gap between R and Rfree (Felix Frolow) > 3. Re: Map after refinement (Xuewu Zhang) > 4. Re: Map after refinement (Paul Adams) > 5. Re: Map after refinement (Pavel Afonine) > 6. weaker density in maps (David Garboczi) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Fri, 26 Feb 2010 18:17:06 -0200 > From: Alejandro Buschiazzo <alebus(a)pasteur.edu.uy> > To: PHENIX user mailing list <phenixbb(a)phenix-online.org> > Subject: [phenixbb] Int'l Workshop on Macromolecular Crystallography - > South America > Message-ID: <4B882C42.9080701(a)pasteur.edu.uy> > Content-Type: text/plain; charset=windows-1252; format=flowed > > Dear colleagues, > > just a reminder, we're close to the deadline for applications. Details > below. > > Thank you! > > > ----------------------------------------------------------------------------------------------------------------------- > > *International Workshop ?Macromolecular Crystallography : Introduction > and Applications"* > > *April 26 - May 7, 2010* > > *Institut Pasteur de Montevideo* > > *Uruguay* > > The principal aim of this course, is to give intense hands-on training > in all main aspects of macromolecular 3D structure determination by X > ray diffraction. > > The course will include lectures delivered by a number of > international experts in the discipline, linked to hands-on > experimental work and demonstrations. > > Special emphasis will be given to : > > * Experiment design : manual and robotic crystallogenesis of > macromolecules, X ray diffraction of single crystals, data collection > * Diffraction data processing > * Model refinement and structural analysis > > > *ACTIVITY INTENDED FOR* > > * Graduate Students (MSc and PhD) > * Postdocs > * Young Research Scientists > > > *APPLICATION REQUIREMENTS* > > Candidates should send the following information : > > 1. -Short CV (including age, current position, scientific interests, > publications) > 2. -Letter of motivation (the applicant should stress how > Macromolecular Crystallography is included in her/his ongoing > scientific project) > 3. -Reference letter from the apllicant's supervisor > > > *SCHOLARSHIPS* > > Inscription fees are fully covered for all accepted students. > Applicants from abroad with no financial support, are welcome to apply > for a lodging and per diem expenses scholarship. This should be > inlcuded as a separate document at the time of application. A limited > number of traveling aids will be available: arguments backing this > request should be duly explained, to be evaluated on a case by case > basis. > > *APPLICATION DEADLINE* > > All applications should be received until March 7 2010. They should be > sent as a single pdf document to : crystallography(a)pasteur.edu.uy > > *ORGANIZERS* > > Dr. Alejandro Buschiazzo > Unidad de Cristalograf?a de Prote?nas > Institut Pasteur de Montevideo > > Dr. Pedro Alzari > Departamento de Biolog?a Estructural y Qu?mica > Institut Pasteur de Paris > > Dr. William Shepard > Proxima 2 > Synchrotron Soleil > > For further information, please E-mail to crystallography(a)pasteur.edu.uy > > The official language of the course will be english. > > Detailed information is available at: > http://www.pasteur.edu.uy/mxcourse Please check for regular updates of > the program. > > *FUNDING* > > RIIP, AMSUD/PASTEUR, IP MONTEVIDEO (URUGUAY INNOVA), CeBEM > > This International Workshop is part of the activities of the Center of > Structural Biology of Mercosur (Centro de Biolog?a Estructural del > Mercosur - CeBEM) > > > > > -- > Alejandro Buschiazzo, PhD > Research Scientist > Laboratory of Protein Crystallography > Pasteur Institute of Montevideo > Mataojo 2020 > Montevideo 11400 > URUGUAY > > Phone: +5982 5220910 int. 120 > Fax: +5982 5224185 > > > > ------------------------------ > > Message: 2 > Date: Fri, 26 Feb 2010 22:18:33 +0200 > From: Felix Frolow <mbfrolow(a)post.tau.ac.il> > To: PHENIX user mailing list <phenixbb(a)phenix-online.org> > Subject: Re: [phenixbb] Gap between R and Rfree > Message-ID: <F52C4FE8-AE34-4C23-B74E-A923995E5831(a)post.tau.ac.il> > Content-Type: text/plain; charset=us-ascii > > Yea Phil, You have got them > I was accused several years ago for over-fitting Rfree !!!!!!! > The bad thing is that to publish you have to avoid arguing with these > post-crystallography era referees. > Today they ask meaningless question " I am novice to crystallography, teach > me how to minimize Rfree" > Tomorrow they referee you papers and make meaningless remarks about gap > between R and Rfree > " Your R factor is 17% and Rfree is 24%, it rase question" > geeeeek!!!!!! what question????? > Dr Felix Frolow > Professor of Structural Biology and Biotechnology > Department of Molecular Microbiology > and Biotechnology > Tel Aviv University 69978, Israel > > Acta Crystallographica D, co-editor > > e-mail: mbfrolow(a)post.tau.ac.il > Tel: ++972 3640 8723 > Fax: ++972 3640 9407 > Cellular: ++972 547 459 608 > > On Feb 26, 2010, at 11:30 , Phil Evans wrote: > > > > > I do worry a bit about the fetishisation of R-factors, to the point where > I get the impression that some people think that the object of refinement is > minimisation of Rfree. The aim is to produce the "best" model consistent > with the data, and the most important tool is looking at the maps on the > graphics, in conjunction with validation tools analysing consistency with > what we know about stereochemistry (Ramachandran, rotamers, bumps etc). Also > is your model consistent with your initial experimental phased map, if > available? The Rfree is a useful guide, but no more than that. > > > > My (admittedly superficial) experience of changing weights, freeR > selection, resolution limits, NCS, etc in refinement is that often you can > spend some time doing this, maybe improve the R-factors a bit, but end up > with a model which is indistinguishable from the previous model when > superimposed on it. > > > > I'm fed up with referees telling me my structure must be wrong because > the Rfree is "too high" (and I haven't followed their particular pet > protocol), when I know that it is essentially correct, and as good as I can > make it. > > > > Phil > > > > > > On 26 Feb 2010, at 01:49, Pavel Afonine wrote: > > > >> Hi Simon, > >> > >> the next available PHENIX nightly build will have this command: > >> > >> phenix.r_factor_statistics > >> > >> This will output a plain text histograms for Rwork, Rfree and > Rfree-Rwork. For example: > >> > >> *** > >> phenix.r_factor_statistics 2.5 left_offset=0.2 right_offset=0.2 n_bins=5 > >> Command used: > >> > >> phenix.r_factor_statistics 2.500 left_offset=0.200 right_offset=0.200 > n_bins=5 > >> > >> > >> Histogram of Rwork for models in PDB at resolution 2.30-2.70 A: > >> 0.115 - 0.168 : 149 > >> 0.168 - 0.220 : 2998 > >> 0.220 - 0.273 : 1879 > >> 0.273 - 0.325 : 67 > >> 0.325 - 0.378 : 2 > >> Histogram of Rfree for models in PDB at resolution 2.30-2.70 A: > >> 0.146 - 0.210 : 116 > >> 0.210 - 0.274 : 3288 > >> 0.274 - 0.337 : 1664 > >> 0.337 - 0.401 : 26 > >> 0.401 - 0.465 : 1 > >> Histogram of Rfree-Rwork for all model in PDB at resolution 2.30-2.70 A: > >> 0.001 - 0.021 : 233 > >> 0.021 - 0.041 : 1412 > >> 0.041 - 0.060 : 2180 > >> 0.060 - 0.080 : 1045 > >> 0.080 - 0.100 : 225 > >> Number of structures considered: 5095 > >> *** > >> > >> and running it without arguments will take all structures. > >> > >> Pavel. > >> > >> > >> > >> On 2/25/10 2:01 PM, Simon Kolstoe wrote: > >>> oh yes please Pavel (command line polygon/statistics overview) - could > the output be a pdf or ps rather than just starting up the GUI? > >>> > >>> Simon > >>> > >>> > >>> > >>> On 25 Feb 2010, at 19:39, Pavel Afonine wrote: > >>> > >>>> Hi Francis, > >>>> > >>>> in PHENIX GUI: "Validation" -> "PDB Statistics Overview" > >>>> > >>>> or: > >>>> > >>>> in PHENIX GUI: "Validation" -> "POLYGON" > >>>> > >>>> The underlying idea is published here: > >>>> > >>>> Crystallographic model quality at a glance. L. Urzhumtseva, P. V. > Afonine, P. D. Adams, A. Urzhumtsev Acta Cryst. D65, 297-300 (2009) > >>>> > >>>> I can add a command line version if anyone is interested. > >>>> > >>>> Pavel. > >>>> > >>>> > >>>> > >>>> On 2/25/10 9:45 AM, Francis E Reyes wrote: > >>>>> Pavel > >>>>> > >>>>> What phenix utility produces such information? > >>>>> Thx > >>>>> > >>>>> FR > >>>>> > >>>>> On Feb 25, 2010, at 10:43 AM, Pavel Afonine <PAfonine(a)lbl.gov> > wrote: > >>>>> > >>>>>> Hi Young-Jin, > >>>>>> > >>>>>> the distribution of R-factors for all structures in PDB refined at > resolutions between 2.4 and 2.6 A is following: > >>>>>> > >>>>>> Histogram of Rwork for all model in PDB at resolution 2.40-2.60: > >>>>>> 0.115 - 0.141 : 5 > >>>>>> 0.141 - 0.168 : 69 > >>>>>> 0.168 - 0.194 : 414 > >>>>>> 0.194 - 0.220 : 955 <<<<< your structure > >>>>>> 0.220 - 0.246 : 695 > >>>>>> 0.246 - 0.273 : 153 > >>>>>> 0.273 - 0.299 : 25 > >>>>>> 0.299 - 0.325 : 5 > >>>>>> 0.325 - 0.352 : 0 > >>>>>> 0.352 - 0.378 : 1 > >>>>>> Histogram of Rfree for all model in PDB at resolution 2.40-2.60: > >>>>>> 0.146 - 0.178 : 3 > >>>>>> 0.178 - 0.210 : 41 > >>>>>> 0.210 - 0.242 : 404 > >>>>>> 0.242 - 0.274 : 1104 > >>>>>> 0.274 - 0.305 : 653 <<<<< your structure > >>>>>> 0.305 - 0.337 : 108 > >>>>>> 0.337 - 0.369 : 8 > >>>>>> 0.369 - 0.401 : 0 > >>>>>> 0.401 - 0.433 : 0 > >>>>>> 0.433 - 0.465 : 1 > >>>>>> Histogram of Rfree-Rwork for all model in PDB at resolution > 2.40-2.60: > >>>>>> 0.002 - 0.012 : 28 > >>>>>> 0.012 - 0.022 : 83 > >>>>>> 0.022 - 0.031 : 232 > >>>>>> 0.031 - 0.041 : 430 > >>>>>> 0.041 - 0.051 : 458 > >>>>>> 0.051 - 0.061 : 493 > >>>>>> 0.061 - 0.071 : 298 > >>>>>> 0.071 - 0.080 : 186 > >>>>>> 0.080 - 0.090 : 85 <<<<< your structure > >>>>>> 0.090 - 0.100 : 29 > >>>>>> > >>>>>> which I interpret as your Rwork is most likely good as well as > Rfree, but the gap Rfree-Rwork is too large meaning possible overfitting. > >>>>>> > >>>>>> A few tips: > >>>>>> - if you have NCS - use it in refinement; > >>>>>> - optimize refinement target weights: a) automatically: > "optimize_wxc=true optimize_wxu=true", or b) manually using wxc_scale and > wxu_scale parameters; > >>>>>> - make sure you use the latest PHENIX version. > >>>>>> > >>>>>> Let me now if you have any questions. > >>>>>> > >>>>>> Pavel. > >>>>>> > >>>>>> > >>>>>> On 2/25/10 9:17 AM, Young-Jin Cho wrote: > >>>>>>> Hi everyone, > >>>>>>> I recently got a diffraction data and am trying to refine it. The > question is whatever I did the gap between R and Rfree stay far away: > .2140/.2982 around 2.5 A resolution. (water added and > isotropic(individual_adp) and so on). > >>>>>>> Although I am redoing with many different approaches, if anyone can > give me any comments or suggestions, it would be helpful. > >>>>>>> > >>>>>>> Thanks in advance, > >>>>>>> > >>>>>>> Young-Jin > >>>>>>> > >>>>>>> > >>>>>>> _______________________________________________ > >>>>>>> phenixbb mailing list > >>>>>>> phenixbb(a)phenix-online.org > >>>>>>> http://phenix-online.org/mailman/listinfo/phenixbb > >>>>>>> > >>>>>> _______________________________________________ > >>>>>> phenixbb mailing list > >>>>>> phenixbb(a)phenix-online.org > >>>>>> http://phenix-online.org/mailman/listinfo/phenixbb > >>>>> _______________________________________________ > >>>>> phenixbb mailing list > >>>>> phenixbb(a)phenix-online.org > >>>>> http://phenix-online.org/mailman/listinfo/phenixbb > >>>> _______________________________________________ > >>>> phenixbb mailing list > >>>> phenixbb(a)phenix-online.org > >>>> http://phenix-online.org/mailman/listinfo/phenixbb > >>> > >>> _______________________________________________ > >>> phenixbb mailing list > >>> phenixbb(a)phenix-online.org > >>> http://phenix-online.org/mailman/listinfo/phenixbb > >> _______________________________________________ > >> phenixbb mailing list > >> phenixbb(a)phenix-online.org > >> http://phenix-online.org/mailman/listinfo/phenixbb > > > > _______________________________________________ > > phenixbb mailing list > > phenixbb(a)phenix-online.org > > http://phenix-online.org/mailman/listinfo/phenixbb > > > > ------------------------------ > > Message: 3 > Date: Fri, 26 Feb 2010 14:31:26 -0600 > From: Xuewu Zhang <xuewu.zhang(a)gmail.com> > To: phenixbb(a)phenix-online.org > Subject: Re: [phenixbb] Map after refinement > Message-ID: > <926abad51002261231g71b81d30o48b7ab63f41ba820(a)mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > Hi Phenix developers/gurus, > I got a SAD structure, the experimental map (overall_best_denmod..mtz) from > Autosol looks great. I then built the model and used phenix.refine to > refine > the model using the "exptl_fobs....mtz", which worked well as shown by the > lowered Rfree. However, the map from the refinement makes no sense at all, > totally featureless. Using the same refined model and mtz, > phenix.model_vs_data did make the right map. I have tried both phenix 1.5 > and 1.6. Any clue? > Thanks, > Xuewu Zhang > UT Southwestern Medical Center >

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Re: [phenixbb] Map after refinement
by Xuewu Zhang 26 Feb '10

26 Feb '10

Hi Phenix developers/gurus, I got a SAD structure, the experimental map (overall_best_denmod..mtz) from Autosol looks great. I then built the model and used phenix.refine to refine the model using the "exptl_fobs....mtz", which worked well as shown by the lowered Rfree. However, the map from the refinement makes no sense at all, totally featureless. Using the same refined model and mtz, phenix.model_vs_data did make the right map. I have tried both phenix 1.5 and 1.6. Any clue? Thanks, Xuewu Zhang UT Southwestern Medical Center

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Int'l Workshop on Macromolecular Crystallography - South America
by Alejandro Buschiazzo 26 Feb '10

26 Feb '10

Dear colleagues, just a reminder, we're close to the deadline for applications. Details below. Thank you! ----------------------------------------------------------------------------------------------------------------------- *International Workshop “Macromolecular Crystallography : Introduction and Applications"* *April 26 - May 7, 2010* *Institut Pasteur de Montevideo* *Uruguay* The principal aim of this course, is to give intense hands-on training in all main aspects of macromolecular 3D structure determination by X ray diffraction. The course will include lectures delivered by a number of international experts in the discipline, linked to hands-on experimental work and demonstrations. Special emphasis will be given to : * Experiment design : manual and robotic crystallogenesis of macromolecules, X ray diffraction of single crystals, data collection * Diffraction data processing * Model refinement and structural analysis *ACTIVITY INTENDED FOR* * Graduate Students (MSc and PhD) * Postdocs * Young Research Scientists *APPLICATION REQUIREMENTS* Candidates should send the following information : 1. -Short CV (including age, current position, scientific interests, publications) 2. -Letter of motivation (the applicant should stress how Macromolecular Crystallography is included in her/his ongoing scientific project) 3. -Reference letter from the apllicant's supervisor *SCHOLARSHIPS* Inscription fees are fully covered for all accepted students. Applicants from abroad with no financial support, are welcome to apply for a lodging and per diem expenses scholarship. This should be inlcuded as a separate document at the time of application. A limited number of traveling aids will be available: arguments backing this request should be duly explained, to be evaluated on a case by case basis. *APPLICATION DEADLINE* All applications should be received until March 7 2010. They should be sent as a single pdf document to : crystallography(a)pasteur.edu.uy *ORGANIZERS* Dr. Alejandro Buschiazzo Unidad de Cristalografía de Proteínas Institut Pasteur de Montevideo Dr. Pedro Alzari Departamento de Biología Estructural y Química Institut Pasteur de Paris Dr. William Shepard Proxima 2 Synchrotron Soleil For further information, please E-mail to crystallography(a)pasteur.edu.uy The official language of the course will be english. Detailed information is available at: http://www.pasteur.edu.uy/mxcourse Please check for regular updates of the program. *FUNDING* RIIP, AMSUD/PASTEUR, IP MONTEVIDEO (URUGUAY INNOVA), CeBEM This International Workshop is part of the activities of the Center of Structural Biology of Mercosur (Centro de Biología Estructural del Mercosur - CeBEM) -- Alejandro Buschiazzo, PhD Research Scientist Laboratory of Protein Crystallography Pasteur Institute of Montevideo Mataojo 2020 Montevideo 11400 URUGUAY Phone: +5982 5220910 int. 120 Fax: +5982 5224185

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Which is the website to check if we have a good r free value?
by Sam Stampfer 26 Feb '10

26 Feb '10

Hi, Does anyone know which website is the one where you can compare your pdb file to others of similar resolution to see whether your file has a good r free value for its resolution? Specifically, I have a 2.8 Angstrom resolution structure with an rfree of 24. Thanks, -Sam

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Re: [phenixbb] refinement of N-glycosylation
by Nathaniel Echols 25 Feb '10

25 Feb '10

On Feb 25, 2010, at 1:35 PM, Georg Mlynek wrote: > 2) From the command line everything is perfect now, but as I also want to know how to do this with the gui (version 1.6-289), I added the files BMA.cif file and the apply_cif_link.params together with my coordinates and the mtz in the Input files. But I get following error message: > > <image001.png> > > Is this a Bug? Probably. Could you please send me (not the list) the final configuration files created by phenix.refine from both the command-line and the GUI? thanks, Nat ------------------- Nathaniel Echols Lawrence Berkeley Lab 510-486-5136 NEchols(a)lbl.gov

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Re: [phenixbb] refinement of N-glycosylation
by Ling Qin 25 Feb '10

25 Feb '10

Dear Georg, Maybe you need to use quotation marks? I also have n-glycosylation and I in my .eff file there is: } apply_cif_link { data_link = "NAG-ASN" residue_selection_1 = "chain A and resname NAG and resid XXX" residue_selection_2 = "chain A and resname ASN and resid XXX" } Hope this is useful. Please correct me if I am wrong. Ling On Wed, Feb 24, 2010 at 1:13 PM, Georg Mlynek <georg.mlynek(a)univie.ac.at>wrote: > Dear All, > > > > I´m quite new to crystallography and I´m refining a structure with > ASN-NAG-NAG-BMA attached and already got help from Blaine who told me how to > do it, but I´m making a small mistake somewhere and can´t figure out what > I´m doing wrong. Must be just one paranthesis or so, I guess. > > In command line just for testing I put: > > phenix.refine refine_data.mtz refine_1-coot-1FrenumberedGlu.pdb > cif_link.params BMA.cif strategy=individual_sites+individual_adp > main.number_of_macro_cycles=2 --overwrite > > > > where I put in cif_link.params as suggested in the mailing list > http://www.phenix-online.org/pipermail/phenixbb/2009-November/002837.htmlwi… and without paranthesis at the beginning > > > > } > > apply_cif_link { > > data_link = NAG-ASN > > residue_selection_1 = chain A and resname NAG and resid 500 > > residue_selection_2 = chain A and resname ASN and resid 297 > > } > > apply_cif_link { > > data_link = BETA1-4 > > residue_selection_1 = chain A and resname NAG and resid 500 > > residue_selection_2 = chain A and resname NAG and resid 501 > > } > > apply_cif_link { > > data_link = BETA1-4 > > residue_selection_1 = chain A and resname NAG and resid 501 > > residue_selection_2 = chain A and resname BMA and resid 502 > > } > > apply_cif_link { > > data_link = ALPHA1-3 > > residue_selection_1 = chain A and resname BMA and resid 502 > > residue_selection_2 = chain A and resname MAN and resid 503 > > > > and suggested by Blaine with and without paranthesis at the beginning > > > > refinement.pdb_interpretation.apply_cif_link { > > data_link = NAG-ASN > > residue_selection_1 = chain A and resname NAG and resid 500 > > residue_selection_2 = chain A and resname ASN and resid 297 > > } > > refinement.pdb_interpretation.apply_cif_link { > > data_link = BETA1-4 > > residue_selection_1 = chain A and resname NAG and resid 500 > > residue_selection_2 = chain A and resname NAG and resid 501 > > } > > refinement.pdb_interpretation.apply_cif_link { > > data_link = BETA1-4 > > residue_selection_1 = chain A and resname NAG and resid 501 > > residue_selection_2 = chain A and resname BMA and resid 502 > > } > > refinement.pdb_interpretation.apply_cif_link { > > data_link = ALPHA1-3 > > residue_selection_1 = chain A and resname BMA and resid 502 > > residue_selection_2 = chain A and resname MAN and resid 503 > > > > I see in the .geo file that the residues are not bonded, and also in the > .eff file that these lines are not added there, which should be done I > guess, I put the info also direct into the .def file but I get the same > problem? > > > > By the way it shouldn´t matter which name I give to this file as long as > the extension is correct? > > > > Thank you very much and all the best, Georg. > > > > > > > > -----Ursprüngliche Nachricht----- > Von: phenixbb-bounces(a)phenix-online.org [mailto: > phenixbb-bounces(a)phenix-online.org] Im Auftrag von Ursula Schulze-Gahmen > Gesendet: Dienstag, 23. Februar 2010 19:20 > An: phenixbb(a)phenix-online.org > Betreff: [phenixbb] weights optimization, add hydrogens > > > > I am refining a 2.0 A structure in Phenix using mostly the graphical > > interface. The maps are very good and the R factors are low > > (0.208/0.173). But the geometry is not so great with bond deviations of > > 0.208 and Angle deviations of 1.85. What is the best thing to do to try > > to improve the geometry. Should I try to optimize the weights? > > > > The other question is about adding hydrogens to the model. I did add > > them in a previous refinement cycle. After rebuilding the model in coot, > > most of the model still has the hydrogens in the input file for the next > > refinement cycle, but some residues and waters don't have hydrogens. > > When I tried to add hydrogens again to the model, I got an error message > > about atoms being to close. Does Phenix know where to add hydrogens if > > the input model has already hydroegns on many residues? > > > > > > Thanks > > > > Ursula > > > > -- > > Ursula Schulze-Gahmen, PhD. > > QB3, Tjian Lab > > MCB, 16 Barker Hall #3204 > > University of California Berkeley > > Berkeley, CA 94720-3204 > > Phone: (510) 642 8258 > > uschulze-gahmen(a)lbl.gov > > > > > > _______________________________________________ > > phenixbb mailing list > > phenixbb(a)phenix-online.org > > http://phenix-online.org/mailman/listinfo/phenixbb > > > > _______________________________________________ > phenixbb mailing list > phenixbb(a)phenix-online.org > http://phenix-online.org/mailman/listinfo/phenixbb > >

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Re: [phenixbb] refinement of N-glycosylation
by Ralf W. Grosse-Kunstleve 24 Feb '10

24 Feb '10

> I?m quite new to crystallography and I?m refining a structure with > ASN-NAG-NAG-BMA attached and already got help from Blaine who told me how to > do it, but I?m making a small mistake somewhere and can?t figure out what > I?m doing wrong. Must be just one paranthesis or so, I guess. > > In command line just for testing I put: > > phenix.refine refine_data.mtz refine_1-coot-1FrenumberedGlu.pdb > cif_link.params BMA.cif strategy=individual_sites+individual_adp > main.number_of_macro_cycles=2 --overwrite Did you get an error message? If not, look in the .eff file for your "apply_cif" definitions. If they don't appear there something went wrong. The file name doesn't matter at all, not even the extension, but it is important that the syntax is correct. To run the syntax check only: iotbx.phil cif_link.params Ralf

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