Re: [ccp4bb] interface energetics

2008-09-12 Thread Andreas Förster
Thanks to all who responded to my question regarding the energetics of a known interface applied to orthogolous dimers. Steven Darnell asked me for some clarifications. I have the structure of a homodimer, defined the dimerization interface and substituted the residues at said interface with

[ccp4bb] Query on program for creating random crystallization screen

2008-09-12 Thread E rajakumar
Dear All I want to create a random crystallization screen using given set of crystallization parameters (pH, Precipitant, salt, additive.) for protein-DNA complex crystallization. I was using Brent Segelke's CRYSTOOL program, not accessible online now. Please can you suggest any other such

Re: [ccp4bb] off-topic: Enzymology textbook recommendations?

2008-09-12 Thread Nadir T. Mrabet
Alan Fersht: Enzyme structure and mechanism. Definitely! Nadir Mrabet -- Pr. Nadir T. Mrabet Cellular Molecular Biochemistry INSERM U-724 Nancy University, School of Medicine 9, Avenue de la Foret de Haye, BP 184 54505 Vandoeuvre-les-Nancy Cedex France Phone: +33

Re: [ccp4bb] Query on program for creating random crystallization screen

2008-09-12 Thread Patrick Shaw Stewart
Dear Rajakumara I forgot to say, there's a very simple way to do this by aliasing. You write (let's say by hand) one or more random screens with solutions called e.g. Precipitate1, Precipitate2, PrecipitateN; Buffer1 to BufferN; Additive1 to AdditiveN etc. Each time you want to make a

Re: [ccp4bb] Wilson plot from truncated.mtz

2008-09-12 Thread Clemens Vonrhein
On Sun, Aug 24, 2008 at 08:08:00PM +0100, Phil Evans wrote: As you say, the linear fit is only used to put data on a very rough absolute scale. This isn't necessary, but it doesn't hurt It might be necessary after all for experimental phasing using heavy atoms: you want to start refinement of

Re: [ccp4bb] interface energetics

2008-09-12 Thread Steven Darnell
Andreas, Thanks for clarifying the situation. I have one other suggestion you can think about based on your description of a monomeric hybrid. Since you are mutating your original yeast protein sequence to human/yeast chimeras, you could directly model the mutations in Rosetta and skip the

Re: [ccp4bb] Wilson plot from truncated.mtz

2008-09-12 Thread Ian Tickle
I would have thought that it would always be a good idea to refine only the occupancies in the first few cycles and only refine co-ords B factors once the occupancies have settled down to sensible values. But in that case wouldn't the Fcalc's be linearly dependent on the occupancies so the

Re: [ccp4bb] Wilson plot from truncated.mtz

2008-09-12 Thread Clemens Vonrhein
Dear Ian, On Fri, Sep 12, 2008 at 05:53:35PM +0100, Ian Tickle wrote: I would have thought that it would always be a good idea to refine only the occupancies in the first few cycles and only refine co-ords B factors once the occupancies have settled down to sensible values. Correct, this

Re: [ccp4bb] Wilson plot from truncated.mtz

2008-09-12 Thread Pete Meyer
For low resolution data (~7-8 Angstroms or so), there are cases where any type of occupancy refinement isn't tremendously stable. I'm much less bothered by occupancies1 (for phasing sites) than I am with cases where all of the occupancies are refined to 0 (especially when fixing the occupancies

Re: [ccp4bb] Phoenix robot

2008-09-12 Thread Chavas Leo
Dear Hao -- On 10 Sep 2008, at 02:00, jxqi wrote: Does anyone have the experience of using Phoenix robot automatically setup the crystal? Which plate the Phoenix could use such as 96-well sitting drop or hanging drop? If available could you also tell me the CAT NO. of hampton!!! Just to