Re: [ccp4bb] unknown density for a small molecule

2009-02-10 Thread Herman . Schreuder
Dear Mengxia, the lower part could well be a sulfate ion. For the upper part, it is difficult to guess from a static picture. Unfortunately, at the resolution you have there are no programs which can build an unknown small molecule from scratch according to the density. You have to guess, fit it

Re: [ccp4bb] Se oxidation

2009-02-10 Thread Pietro Roversi
Dear all, one comment on the subject of white lines and anomalous phasing power - one has to be extremely careful to jump to conclusions about the effect that a chemical treatment of the heavy atom (say oxydation/reduction of Se) has on the shape of the edge and the associated anomalous

Re: [ccp4bb] NCS application in Coot, was Re: [ccp4bb] CCP4BB Digest - 8 Feb 2009 to 9 Feb 2009 (#2009-41)

2009-02-10 Thread Bernhard C. Lohkamp
Dear Geoffrey, it seems you read the manual (http://www.ysbl.york.ac.uk/~emsley/coot/doc/chapters/user-manual_5.html#SEC137), but you didnt replace the imol and master-chain-id with a value. You want to specify the molecule (imol, e.g. 0) and the chain from which to copy to others (e.g. A),

Re: [ccp4bb] phaser brute rotation function: how to output .rlist?

2009-02-10 Thread Randy Read
Hi, I've just run some tests with Phaser-2.1.4 (the version distributed with CCP4 6.1 and with Phenix-1.3-final), and I get a .rlist file when running the brute rotation function. Could you send me the logfile from your job (probably better to do this off-line) so I can see whether it's

Re: [ccp4bb] Se oxidation

2009-02-10 Thread Gerard Bricogne
Dear Savvas, Since you mention the case of TolC explicitly, I should add to what Pietro Roversi has already written in his message in relation to anisotropy effects. Ben Luisi's group kindly let us have their data in the late 20th century, so that we could use the then new and exciting

Re: [ccp4bb] unknown density for a small molecule

2009-02-10 Thread artem
Hi, It could be all sorts of things, but the one that for some reason is stuck in my mind is isopentenyl phosphate (phosphate, not pyrophosphate!). Of course w/o seeing the density in 3D this is just a guess. Artem Dear All, When I was refining my structure, I found some unmodeled blobs,

Re: [ccp4bb] unknown density for a small molecule

2009-02-10 Thread Jayashankar
Hi, If you could send in stereo mode of the density you want to get suggestion, it will be convenient for the well trained eyes. S.Jayashankar Research Student Institute for Biophysical Chemistry Hannover Medical School Germany. On Tue, Feb 10, 2009 at 3:16 PM, ar...@xtals.org wrote: Hi,

Re: [ccp4bb] protocol for harvesting proteins from bacterial periplasmic space

2009-02-10 Thread Nadir T. Mrabet
Artem, Artem Evdokimov wrote: Please note that osmotic shock extraction typically employs EDTA which is obviously bad for IMAC. This is not entirely correct. I have used extracts with 5 mM EDTA for IMAC in the past. If your IMAC column volume is large enough, only the top 1-2 mm will be

[ccp4bb] Getting a copy of ESCET

2009-02-10 Thread Mark Del Campo
I am trying to get a current version of ESCET to compare several models of the same protein with different ligands. I have tried twice to contact Thomas Schneider at the address listed in this post: Hi, for obtaining ESCET, please contact me directly at: thomas.schnei...@embl-hamburg.de Thanks

Re: [ccp4bb] ccp4bb] refinment of mir anomalous data in MLPHARE

2009-02-10 Thread Anastassis Perrakis
Hi everyone! I have a problem when I use mlphare Sure you do have a problem: you actually do use mlphare ! ... with no intension to offend Eleanor's favorite program, mlphare was a step forward in phasing, but about 20 years ago. SHARP really put M(S)IR(AS) phasing in a new dimension, and

Re: [ccp4bb] unknown density for a small molecule

2009-02-10 Thread Pamela Focia
Hi Mengxiao, The density sure reminds me of a nucleotide. Note the pi-pi stacking of the planar part between Tyr and Phe, and in the third stereo picture you attached, projections at what could be the 2 and 6 positions remind me of Guanine... plus there are Arg, Lys, etc. pointing toward

Re: [ccp4bb] protocol for harvesting proteins from bacterial periplasmic space

2009-02-10 Thread artem
Sure, it's not always 'disastrously bad' to have EDTA (hence my use of the word 'bad' rather than a more categorical statement. Donuts are bad for me yet I can't stop eating them :) Yes, you can take a risk. However since periplasmic isolation is already a PITA, why add an extra concern? Artem

[ccp4bb] bent helix

2009-02-10 Thread Shahila Mehboob
Dear all, I have a crystal structure of a protein whose first 40 residues are in a helical conformation. This helix was found to be bent, with the bend occurring at residues 27-30, by an angle of roughly 60 deg . We believe this bend was caused by crystal packing forces as this helix nicely

Re: [ccp4bb] unknown density for a small molecule

2009-02-10 Thread conancao
It could be purine or pyrimidine ring stacked between the Phe an Tyr. check pdb 3etr or 3eub of xanthine oxidase binding purine substrates between two Phe at the active site. Hongnan Cao UCR Date: Tue, 10 Feb 2009 00:23:54 -0500From: lvmengx...@gmail.comsubject: [ccp4bb] unknown density