[ccp4bb] Picking water molecules at 4A structure.

Dear community, Recently we have been able to solve a crystal structure of a DNA/protein complex at 4A resolution. After almost the final cycles of model building and refinement (with R/Rfree of ~ 22/27) we could see some small water like densities...all throughout the complex. Now my query is,

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Hi CCP4 users! You are invited to the ACA meeting in Philadelphia! Abstracts are still being accepted (see the invitation below). All the best, Tom T Tom Terwilliger Vice President, ACA Abstracts still being accepted ACA 2015 Meeting - July 25-29 Philadelphia, PA Is this email not displaying

Re: [ccp4bb] Picking water molecules at 4A structure.

At 4A, I wouldn't unless I had an exceptionally good reason to. There will always be some blobs, due to random noise and fourier ripples as well as due to an imperfect model. Unless a blob makes nice H-bonds to something else that is nicely ordered, I wouldn't model at water into it. If you

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Re: [ccp4bb] Picking water molecules at 4A structure.

Now my query is, whether one should pick water molecules at this low resolutions or it is totally unscientific to do so? Your question is justified in intent, but ill phrased. The question you are faced with is “How plausible would the assignment of a given electron density

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Dear All, This is a repeat announcement of an opening in CCP4 core Group for the Scientific Programmer Position. The post is for 3 years and will be allocated in the Research Complex at Harwell, Rutherford-Appleton Laboratory, in some 17 miles south from Oxford, United Kingdom. Job advert and

[ccp4bb] crystal structures of enzymes with catalytic mutants

Hello, I have a dispute with a grant referee about the scientific relevance of structures of catalytically inactive enzymes including their complexes with substrates or analogues. I was looking through pdb and the keyword search did not get me far. Could you please tell me - which enzyme

Re: [ccp4bb] Poor resolution

Dera Prerana, Without more information, we cannot help. What have you done, what have you not done, 3.0Å where, etc... Except to say that 3.0Å is not poor at all, often that's all you can get and that's fine. What type of biological or chemical question are you trying to answer ? (we need more

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Re: [ccp4bb] crystal structures of enzymes with catalytic mutants

Hi Dusan, I tried OCA (http://oca.weizmann.ac.il/oca-bin/ocamain) and entered the keywords: inactive enzyme substrate complex. I got five hits, including mutants (pdf here attached). Best, Nadir Pr. Nadir T. Mrabet Structural Molecular Biochemistry N-gere - INSERM U-964 University

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