Re: [ccp4bb] @Ian:Death of Rmerge

2012-06-04 Thread aaleshin
Wow, it is quite a lecture here! It is very appreciated. I admit some (most?) of my statements were questionable. Thus, I did not know how sigI would be calculated in case of multiple observations, and, indeed, its proper handling should make sigI/I similar to Rmerge. Consequently, I/sigI

Re: [ccp4bb] How to know if ADP exists in the ATP-binding site of bacterial expressed proteins

2012-06-04 Thread George Kontopidis
At 280nm absorbs Trp but Tyr and Phe (much less) as well. So your protein sample even without Trp will absorb. A mass spect experiment should show a presence of molecule with MW 507 (ATP) or MW 427 (ADP) George

[ccp4bb] Position for post-doc and graduate student in Amsterdam

2012-06-04 Thread Titia K. Sixma
Post-doctoral and PhD positions available in the group of Titia K. Sixma, Netherlands Cancer Institute, Amsterdam We are looking for motivated enthousiastic researchers with strong experience in X-ray crystallography and protein biochemistry. Projects are focussing on ubiquitin conjugation

Re: [ccp4bb] @Ian:Death of Rmerge

2012-06-04 Thread Tommi Kajander
well, actually i recommend having a look at the old but good scalepack manual for why Rmerge is inferior.. (i thought this was clear long ago.. so i am bit amazed that this discussio is still alive and kicking..) question of where to cut, is a different one and thats where the recent papers

Re: [ccp4bb] How to know if ADP exists in the ATP-binding site of bacterial expressed proteins

2012-06-04 Thread Acoot Brett
Ion exchange chromatography, this is the published method.   Acoot From: Xinghua Qin xinghua...@126.com To: CCP4BB@JISCMAIL.AC.UK Sent: Monday, 4 June 2012 2:51 PM Subject: [ccp4bb] How to know if ADP exists in the ATP-binding site of bacterial expressed proteins Deer CCP4ers, How to know

[ccp4bb]

2012-06-04 Thread Ed Pozharski
Is it reasonable to refine occupancy in phenix at 2.2 A resolution? Implementations may differ, but imgo refining occupancy at 2.2A resolution is not very reasonable under most circumstances, as it will correlate strongly with the B-factor. A reasonable approach might be to fix occupancy at

Re: [ccp4bb] @Ed: Death of Rmerge

2012-06-04 Thread Ed Pozharski
On Sat, 2012-06-02 at 23:32 -0700, aaleshin wrote: Was not Z. Otwinowski first to use it in his scalepack? Maybe I missed something, but given the hoops I have to jump through to get Rpim calculated after scalepack (basically take unmerged data to either the program from Manfred Weiss or SCALA)

[ccp4bb] REMINDER - BIOCRYS 2012

2012-06-04 Thread Colin McVey
Dear colleagues, This is a reminder that applications are still open for BIOCRYS 2012 Fundamentals of Modern Methods in Biocrystallography organised by Maria Armenia Carrondo and Thomas R. Schneider Course sponsored by : FEBS, BioStruct-X, IUCr, and IUBMB *Date Location* *20th - 27th

Re: [ccp4bb] @Tommi:Death of Rmerge

2012-06-04 Thread aaleshin
i thought this was clear long ago.. so i am bit amazed that this discussio is still alive and kicking.. Even though it does not relate to me, but the explanation may come from the fact that new people start using crystallography, and they do not like reading old papers. So, there is nothing

[ccp4bb]

2012-06-04 Thread Katherine Sippel
Hi Ed, I've actually run that exact test in phenix as an exercise to prove to my PI the validity of occupancy refinement. Though as a disclaimer it was a 1.2 angstrom data set and this was an alternate conformation situation. I ran different input occupancies without occupancy refinement and

[ccp4bb]

2012-06-04 Thread Ed Pozharski
On Mon, 2012-06-04 at 13:11 -0500, Katherine Sippel wrote: Though as a disclaimer it was a 1.2 angstrom data set Which is about 6x more data than 2.2A... Certainly, at atomic resolution the results of occupancy refinement will be more robust. To be fair, even at 2.2A such refinement may