[ccp4bb] job opening „Computational Chemist” at Proteros, Martinsried

Dear All, Can I draw your attention to this job vacancy at Proteros: We are looking for a Computational Chemist (m/f). The main responsibilities are: - Modeling support for structure-based lead generation projects, - Virtual screening of small molecule libraries within hit

[ccp4bb] Beamtime @ SLS

=== SYNCHROTRON BEAM TIME FOR MACROMOLECULAR CRYSTALLOGRAPHY AT SLS === Proposal application deadline: Wednesday, February 15, 2012 Periods: May 1, 2012 -

[ccp4bb] Freezing crystal

Hi all Is there a list of conditions to be tried *first* for cryoprotectant? My crystals diffract at room temperature capillary but no in 30% PEG 400. Crystals are from 2 M ammonium sulfate. Thank you. Theresa

Re: [ccp4bb] Freezing crystal

Hi Theresa, Once I had crystals in 3.5 M Amm. Sulfate. I used Paraffin oil and Paraton-N-oil (in 1:1 ratio). I also used 30% Xylatol. Best, Vineet On Sun, Feb 5, 2012 at 5:49 PM, Theresa H. Hsu theresah...@live.com wrote: Hi all Is there a list of conditions to be tried *first* for

Re: [ccp4bb] Freezing crystal

Hi Theresa, Try glycerol at 10 % with 5 % increments up to 30 % v/v. You may also be able to attain protection by increasing the ammonium sulfate concentration along with incremental glycerol approach. Crystallization of RNA/protein complexes by Garber and colleagues (Acta Cryst. (2002).

Re: [ccp4bb] off-topic:schematic representations for secondary structure

On 02/04/2012 08:11 PM, Vellieux Frederic wrote: I believe Procheck generates drawings such as those. It generates PostScript files, and if you need to have (eg) jpg files, a PostScript interpreter, screen capture and there you are (Gimp to select only the areas you're interested in) The

[ccp4bb] shape complementarity

Dear All, Greetings! Can anybody tell me a method to quantitate shape complementarity between two surfaces? Sc program in CCP4 is not running properly. thanks and regards Deepak

Re: [ccp4bb] Freezing crystal

Hi Theresa, A good place to start when searching for suitable cryo conditions are the tables in these references: Garman, et al. J. Appl. Cryst. (1996). 29, 584-587. McFerrin, et al. J. Appl. Cryst. (2002). 35, 538-545. hope they help and good luck. Eric __ Eric Larson

Re: [ccp4bb] shape complementarity

Deepak Thankappan Nair wrote: ~~~ Can anybody tell me a method to quantitate shape complementarity between two surfaces? Sc program in CCP4 is not running properly. thanks and regards Deepak I think SC is THE way to calculate it. If not working in the current release, we should get it fixed.

Re: [ccp4bb] Freezing crystal

if you use oil do direct dry Paratone-N, with paraffin oil is not as good. Li-salts should work also - i would almos imgaine you can freeze directly from so high (NH4)2SO4 conc. but perhaps not. little bit (10%) glycerol probably does it also.. Tommi On Feb 6, 2012, at 12:55 AM, Vineet Gaur

Re: [ccp4bb] shape complementarity

Deepak Thankappan Nair wrote: Dear Dr. Berry thanks for the mail. maybe the syntax that I provide is not correct. i assume you have to write MOLECULE1 CHAIN A to define the first surface but i get the following error: MOLECULE1 CHAIN A No molecule number given BFONT

Re: [ccp4bb] Freezing crystal

if your crystals are from 2 M AmSO4 without buffer, try to measure the pH in the drop, if possible. Or if you have plenty of crystals, transfer to 2 M AmSO4 buffered at a wide range of different pHs to see where the crystals are stable, before adding cryoprotectant. In the end, you may need to