Re: [ccp4bb] NCS edits in COOT

Acta Crystallographica F, co-editor e-mail: mbfro...@post.tau.ac.il Tel: ++972-3640-8723 Fax: ++972-3640-9407 Cellular: 0547 459 608 --- Karsten Niefind, PhD University of Cologne Department of Chemistry Institute of Biochemistry Otto-Fischer-Str. 12-14 D-50674

Re: [ccp4bb] repulsive effects of arginine

In 3U9C we observed even 6 arginines (residues A278, A280 and A306 plus symmetry mates of chain B) mediating a crystalline contact by pi/pi stacking. We called this motif an arginine zipper (see Fig. 5 in dx.doi.org/10.1107/S0907444912016587). Karsten Niefind An example of pi-pi stacking

[ccp4bb] Screening a protein surface for interaction sites

with potential ligands of any kind (preferentially other proteins and peptides, but also nucleic acids or small metabolites and with emphasis on potential, i.e. if no concrete ligand is known)? Thanks for any help from Karsten Niefind --- Karsten Niefind University

Re: [ccp4bb] NADP binding protein without Rossmann fold.

www.med.upenn.edu/akr/ and www.ncbi.nlm.nih.gov/pubmed/20887732) bind NAD(P) and have an (alpha/beta)8 barrel motif. Best wishes, Karsten Niefind - Karsten Niefind, PhD University of Cologne Department of Chemistry Otto-Fischer-Str. 12-14 D-50674 Cologne Tel.: +49 (0)221 4706444

Re: [ccp4bb] asking for a reference for cacodylate decomposition in protein crystals upon X-ray exposure

adducts, e.g.: http://www.jbc.org/content/278/3/2008.long Good luck, Karsten --- Karsten Niefind University of Cologne Department of Chemistry Institute of Biochemistry Otto-Fischer-Str. 12-14 D-50674 Cologne Tel.: +49 221 470 6444 Fax: +49 221 470 3244

Re: [ccp4bb] question about a dataset with pseudotranslational symmetry

. Research Scientist Van Andel Research Institute 333 Bostwick Ave NE Grand Rapids, MI 49503 --- Karsten Niefind University of Cologne Department of Chemistry Institute of Biochemistry Otto-Fischer-Str. 12-14 D-50674 Cologne Tel.: +49 221 470

Re: [ccp4bb] is my crystal twinned or not?

and structure. Or was it a case of over-twinning? Many thanks in advance and best wishes from Karsten - Dr. Karsten Niefind University of Cologne Department of Chemistry - Institute of Biochemistry Zuelpicher Str. 47, D-50674 Cologne Tel.: ++49 221 470 6444 Fax: ++49

Re: [ccp4bb] structure (factor) amplitude

it as: 'the most important quantity derived from the intensities is the structure factor modulus (structure amplitude). (Italics are theirs, not mine). Sue Dear experts, what about the phases? Should they termed structure phases? Karsten Niefind

Re: [ccp4bb] Anion binding sites in proteins

Dear Albert, please have a look at dx.doi.org/10.1007/s11010-008-9826-1 Good luck! Karsten --- Dr. Karsten Niefind Institute of Biochemistry Department of Chemistry University of Cologne Zuelpicher Strasse 47 D-50674 Cologne tel.: +49/221/470-6444 fax

[ccp4bb] Programs for analysing the drugability of a small-molecule binding pocket

Dear colleagues, I am looking for a computational method to assess reliably the drugability of a small- molecule binding pocket (volume, surface, interaction potential etc.) on a protein surface. Any recommandations and experiences are welcome! Many thanks in advance! Karsten Niefind