[ccp4bb] ARCIMBALDO Sample Script

2012-01-06 Thread john peter
Hello CCP4BBers: Could some body send me a sample script to run ARCIMBALDO, the ab initio protein structure determination software. Thanks a lot. John

[ccp4bb] twinning in hexagonal system

2011-08-30 Thread john peter
Hello All, This is regarding twinning in a data set. I collected a native data set to resolution, 1.8 A. I used XDS suite to process and scale the data set. It scaled well in P622 and I found systematic absence (l=6n present). Hence thought the space group may be P6122/P6522. SFCHECK did not

[ccp4bb] Self-rotation Patterson maps

2011-08-28 Thread john peter
Hello, I wish to learn about self-rotation Patterson maps such as how to interpret a map and find out non-crystallographic symmetry. Could you suggest some good papers (for dummies), web-sites etc. Thanks a lot for your help. John

[ccp4bb] Electostatic surface at various pH

2011-08-19 Thread john peter
Hi All, Apologies for this slight off topic, however this could very well be the best bulletin board to seek help. I need to calculate the electrostatic surface and make surface figures for a protein at various pHs, say 4.0, 7.0 & 9.0. I'm doing this kind of wok for the first time. Could you su

[ccp4bb] data collection

2011-08-15 Thread john peter
Hi All, I wish to confirm that when we collect native dataset 0-360 for a protein crystal (P1 space group) , the redundancy could very well be >2 since many reciprocal points cross Ewald sphere twice, right ? Thanks a lot. John

[ccp4bb] missing carboxyl oxygen

2009-03-07 Thread john peter
ndard geometry condition. Could someone tell me what to do in this situation. Should I make the occupancy of the oxygen zero. Any comments would be gratefully appreciated. Thanks very much. John Peter

[ccp4bb] Helix builder

2008-09-19 Thread john peter
Hi CCP4ers, Apologies for this off-topic question, but I believe someone in this community could help me. Suppose if I know the position of every 3rd or 4th or n-th unit (amino acid or nucleotide or any moiety) of any helix (not just the protein & nucleic acid helices), is it possible to generat

[ccp4bb] Heavy atom soaking

2008-02-15 Thread john peter
Dear Folks, I recently grew crystals in the presence of 100 mM Imidazole pH 8.0 and 1 M Ammonium Phosphate. The protein was in 25 mM Hepes pH 7.4, 10 mM EDTA, 10 mM EGTA and 100 mM NaCl. I like to make heavy atom derivatives with Hg, Pt, Sm, Au and Pb compounds. I think the imidazole will inter