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On Phenix refinement
by Smith Liu 20 Feb '15

20 Feb '15

Dear All, The default number of cycles for the Phenix refinement graphical interface is 3 (should be macro-cycles). I have done a refinement with 3 default cycles, and I get the acceptable refinement results. Then I kept everything same, except I changed the cycles of refinement from 3 to 5, however the refinement result was ugly which was unacceptable (Rfree increased). The Phenix document regards 5 macrocycles refine is fine. For my situation, do you think the 3 macrocycles refine result is acceptable or not? If not acceptable, what do you suggest for improvement? I am looking forward to getting your reply. Smith

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erraser for DNA?
by Phoebe A. Rice 19 Feb '15

19 Feb '15

I know phenix has lovely DNA restraints, but I think the backbone of my lowish-resolution DNA structure could use more help. Is there anything like erraser for DNA that will make my DNA backbone as B-like as possible? ++++++++++++++++++++++++++++++++++++++++++ Phoebe A. Rice Dept. of Biochemistry & Molecular Biology The University of Chicago PRice(a)uchicago.edu<mailto:[email protected]>

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The discrepancy for determination of Ramachandran outliers by Coot and MolProbity
by Smith Lee 18 Feb '15

18 Feb '15

Dear All, It often finds for the Ramachandran favored determined by Coot, MolProbity regards as Ramachandran outliers. There are earlier posts regards Coot and MolProbity has different database for the determination of the Ramachandran plots. Then will you please let me know the correct way to correct the Ramachandran outliers by Coot in order to meet the MolProbity Standards? I am looking forward to getting your reply. Smith

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SA (torsion angle) along with B factor reset to low value.
by Tarek DawoD 18 Feb '15

18 Feb '15

to remove memory of the old original R-free flags (which is not available) and using a new test set, i reset the B factor and use SA (torsion angle) i got this error: not implemented: support of different sites. individual and sites.torsion_angles selection. what does that mean? thank you in advance TK_DawoD

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on HIS ** both conformations clash in the flipping
by Smith Lee 17 Feb '15

17 Feb '15

Dear All, In the log output of the Phenix refine, for the flipping of the N/Q/H residues before XYZ refinement, it often occurs something like "HIS ** both conformations clash, **PLEASE CHECK MANUALLY**". Will you please tell me what will clash with 1 of the 2 conformations of the specified HIS? I have checked the specified HIS in Coot, and I still do not know what does it mean for "both conformations clash". I am looking forward to getting a reply from you for clarification. Smith

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Computational Crystallography Newsletter - Volume 6, Number 1
by Nigel Moriarty 17 Feb '15

17 Feb '15

I am pleased to announce the publication of the latest issue of the Computational Crystallography Newsletter: http://www.phenix-online.org/newsletter/ A listing of the articles and short communications is given below. Please note that the newsletter accepts articles of a general nature of interest to all crystallographers. Please send any articles to me at NWMoriarty(a)lbl.gov noting that there is a Word Template on the website to streamline production. January 2015 Articles Improved Probabilistic Estimates of Biocrystal Solvent Content Rapid evaluation of non-bonded overlaps in atomic models Short Communications Plan a SAD experiment, scale SAD data, and analyze your anomalous signal Validation of carbohydrate structures in CCP4 6.5 Disulfide bond restraints Fitting Tip #9: Avoiding excess cis peptides at low resolution or high B FAQ - Tips for coordinated metal refinement Cheers Nigel --- Nigel W. Moriarty Building 64R0246B, Physical Biosciences Division Lawrence Berkeley National Laboratory Berkeley, CA 94720-8235 Phone : 510-486-5709 Email : NWMoriarty(a)LBL.gov Fax : 510-486-5909 Web : CCI.LBL.gov

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Quick request for addition to the line at the end of all these mails
by Morten Grøftehauge 16 Feb '15

16 Feb '15

Dear administrators of this list, Could you please add a line at the very end of these mails with: To unsubscribe click: www.somelink.com As it is it seems that some people have trouble getting off the list after they sign up. Because my spam filter keeps sending phenixbb mails into the spam folder. Which is likely because someone out there keeps flagging them as spam. If there's a link like that then gmail will even offer to attempt to unsubscribe for you. Just a thought. Cheers, Morten

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Please comment on the twinning analysis of my data by Xtriage
by Smith Liu 15 Feb '15

15 Feb '15

Dear All, I have done a Xtriage twinning analysis on my data. I summarize the result as following, Twinning analysis summary: The results of the L-test indicate that the intensity statistics below as expected. No twinning is suspected. Multivariate Z score L-test: 1.625. It further shows, Possible twin operators o merohedral twin operator(s) found, 1 pseudo-merohedral twin operator(s) found. Type Axis R metric(%) delta(le Pa) delta (lebed) Twin law PM 2-fold 4.934 2.547 0.036 l -k h Based on the above information, will you please advise me whether I need to input "l -k h" in the "Twin law" in "Other options" in "Refinement settings" in the Phenix refine graphical interface? I am looking forward to getting your reply. Smith

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On the cycles of the Phenix refinement
by Smith Lee 15 Feb '15

15 Feb '15

Dear All, The default number of cycles for the Phenix refinement graphical interface is 3 (should be macro-cycles). I have done a refinement with 3 default cycles, and I get the acceptable refinement results. Then I kept everything same, except I changed the cycles of refinement from 3 to 5, however the refinement result was ugly which was unacceptable. Someone told me once I have corrected the outliers by Coot, I can have a Phenix refinement with macro-cycles as 1, in order to avoid the Ramachandran corrected ones changing backing to Ramachandran outliers (Will you please further comment whether this strategy to correct Ramachandran outliers is acceptable or not). Thus can we regard the macro-cycles of Phenix refinement as one parameter for the refinement? And why the macro-cycles of the refinement can affect the refinement result? I am looking forward to getting your reply. Smith

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Re: [phenixbb] Fw: Fw: Question related to Phenix refinement
by Pavel Afonine 14 Feb '15

14 Feb '15

> From the attached the image, on the x-axis you can see the 4' rsrg and > 5'rsrg. > > I am looking forward to getting an explanation from you. Dear Smith, hope this will lead you to the answer: chevy:/net/chevy/raid1/afonine/sources % which fifig fifig: aliased to libtbx.find_files -g chevy:/net/chevy/raid1/afonine/sources % fifig rsrg ./cctbx_project/mmtbx/refinement/print_statistics.py: "realsrg" : "rsrg", chevy:/net/chevy/raid1/afonine/sources % All the best, Pavel

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