[ccp4bb] RAxis & fiber diffraction

2008-11-25 Thread Sue Roberts
Hello Everyone Since I'm convinced that ccp4bb is the repository of all knowledge about all diffraction phenomena... A colleague would like to do some fiber diffraction studies. I have an RAxis - I know we can put the fiber in the beam and shoot it and get some pattern on the detector.

Re: [ccp4bb] Self rotation function calculation

2008-11-25 Thread Sampath Natarajan
Dear All, Thank you very much for the reply and suggesions regarding my self rotation function calculation. Really I appreciate who are all responded me regarding my query. Now I got some idea about my structure in the assymetric unit. Thanking you once again. Sincerely yours, Sampath On Thu,

[ccp4bb] twin axis in p21

2008-11-25 Thread Yuan, Hua
Dear Colleagues, I'd like to share with you with a twinning puzzle that's been troubling me for a while. I have a ~2.2 A data merged in p212121 space group with unit cell: 41.8300 117.4490 134.4840 90. 90. 90. Translational NCS was detected but structure solution was able to b

[ccp4bb] Reducing Agents and pH

2008-11-25 Thread Jacob Keller
Sorry for this very prosaic question: does anybody have a reference describing the mechanisms of reducing agents (TCEP, DTT, BME, etc.), and in particular the effects of the reactions on pH? I think I can draw a convincing reaction mechanism for myself, but I am not sure theoretically why (or

Re: [ccp4bb] purification of phosphorylated proteins-off topic

2008-11-25 Thread Dima Klenchin
I am trying to find a method to purify/separate phosphorylated protein from unpshosphorylated proteins. I have two approach in my mind * ion-exchange * Fe columns, I tried this too but limited success. Gadolinuim-charged IDA with a shallow gradient of imidazole is supposed to separate ph

Re: [ccp4bb] purification of phosphorylated proteins-off topic

2008-11-25 Thread David Briggs
Hi there Satheesh, In: Activation Mechanism of the MAP Kinase ERK2 by Dual Phosphorylation . Cell , Volume 90 , Issue 5 , Pages 859 - 869 B . Canagarajah , A . Khokhlatchev , M . Cobb , E . Goldsmith (PDB # 2ERK) the structure of phosphorylated ERK II was solved by co-expressing a suitable, cons

[ccp4bb] purification of phosphorylated proteins-off topic

2008-11-25 Thread Satheesh Kumar Palani Nathan
Dear CCP4BB, This is an off topic question for CCP4BB, I am posting on behalf of my friend: Hi, I am trying to find a method to purify/separate phosphorylated protein from unpshosphorylated proteins. I have two approach in my mind ion-exchange Fe columns, I tried this too but limited

[ccp4bb] MOSFLM error message reading RAxis IV++ image

2008-11-25 Thread Roger Rowlett
I am getting the following error in imosflm when attempting to read an image file from an RAxis IV++ detector. I can read RAxis IV image files just fine from the same facility. Is this a header formatting issue? And is there a (relatively) simple way to fix it? In MOSFLM (old GUI) attempting to

Re: [ccp4bb] NCS and manual building

2008-11-25 Thread Juergen Bosch
Use Coot option 1) rebuild your chain A and superimpose manually with Coot A to the other chains, then write out a new merged PDB file option 2) use the Coot command which allows you to copy whatever you have modeled in one chain to the other chains. for more info check out the link: http://

[ccp4bb] NCS and manual building

2008-11-25 Thread Olga Boudker
Dear all, I am working with a relatively low res. crystal structure with multiple protomers in the asymmetric unit related by NCS. I am currently running rounds manual model building in Coot and refinement using Refmac5. Could anybody suggest a shortcut for the following procedure: I start

Re: [ccp4bb] Self rotation function calculation

2008-11-25 Thread
Hi Sampath, Looks to me like you might have a hexamer with 32 symmetry in asymmetric unit. Ben (I think if you were in the wrong space-group and the 3 fold was crystallographic the peak height on the chi =120 section would be higher?) "Sampath Natarajan" <[EMAIL PROTECTED]> Sent by:

Re: [ccp4bb] Help sought for problem dataset

2008-11-25 Thread Lijun Liu
James, 1) It does not seem to have a 222 symmetry from the self-rotation under P2/P21. 2) Besides what Eleanor suggested, there might be another possibility that it is twinned in a way with P2/P21 cell of a'(=a), b'(~a, =b/2), c'(c), 90, 90, 90. The uniqueaxis is along a' or b', but not c

Re: [ccp4bb] Help sought for problem dataset

2008-11-25 Thread Borhani, David
James, when you tried P21, did you try all possibilities, i.e. P 1 21 1, P 21 1 1, and P 1 1 21? Also, try the P2 versions thereof, and all eight orthorhombic possibilities. I've had several crystals where the syst. absences were misleading; pseudo-crystallographic NCS could account for them. Dave

Re: [ccp4bb] Help sought for problem dataset

2008-11-25 Thread Clemens Vonrhein
Hi, >> 9. The selenomethionine dataset was solved using MIRAS in SHARP/autoSHARP. >> The experimentally phased electron density yields contiguous tracts of >> density in the right place, unbiased density indicates a good solution. >> Model building was conducted in P212121, initially into the exp

Re: [ccp4bb] Self rotation function calculation

2008-11-25 Thread Karsten Schaefer
Hi Sympath, Did you try to change the default "Search radius"? To my understanding MOLREP estimats the search radius somehow from the volume of the asymmetric unit and not from the expected radius of the monomer (you don't give the program the number of expected molecules). The signal of the SR

[ccp4bb] PHARE Workshop - April 2009

2008-11-25 Thread Dritan Siliqi
Dear Colleague, PHARE is a modular workshop on global phase retrieval to be held in Martina Franca (Bari, Italy) on April 2009. The workshop is focused on crystallographic methods for phase determination and refinement: participants will be trained on the bases of the methods and on the latest a

Re: [ccp4bb] Help sought for problem dataset

2008-11-25 Thread Eleanor Dodson
I guess my hunch would be that there is some sot of order-disorder problem; either twinning or crystal dislocation. Some ideas - reindex the PG222 data set h/2,k,l so that a~=b and test that data for twinning - you can just run truncate on the output Is and see the moments and cumulative inten