Re: [ccp4bb] Refinement of anisotropic data

2008-05-20 Thread Anastassis Perrakis
On 21 May 2008, at 7:00, yang li wrote: Hi, I have a structure with 3 different resolutions, 2.3A, 2.4A, 2.5A, the qualities seem normal, not good but also not too bad. The B factors along a,b,c axis have notable difference, for example B(a)=80, B(b)=30, B(c)=20. We used molecular replac

Re: [ccp4bb] Refinement of anisotropic data

2008-05-20 Thread Ethan A Merritt
On Tuesday 20 May 2008 22:24, Pavel Afonine wrote: I agree with Pavel - it is suspicious that TLS refinement would increase Rfree. That really shouldn't happen. Are your 3 data sets are truly isomorphous, or could it be that the one with the bad R factors is really in a lower symmetry space grou

Re: [ccp4bb] Refinement of anisotropic data

2008-05-20 Thread Pavel Afonine
Hi Yang Li, - the data-to-parameters ratio is not good for individual anisotropic ADP refinement at this resolution; - I'm wondering why TLS refinement increases the Rfree... How did you select the TLS groups? Did you try to use TLSMD for this (thanks Ethan, it produces TLS groups selections r

[ccp4bb] Refinement of anisotropic data

2008-05-20 Thread yang li
Hi, I have a structure with 3 different resolutions, 2.3A, 2.4A, 2.5A, the qualities seem normal, not good but also not too bad. The B factors along a,b,c axis have notable difference, for example B(a)=80, B(b)=30, B(c)=20. We used molecular replacement to solve the structure. For the 2.3A data

Re: [ccp4bb] Right terminal residues for constructs

2008-05-20 Thread hua jing
You would need to incorporate as much information you can find as possible to make the 'best' prediction of domain boundaries. Typically, I would put together all the following information in one multiple sequence alignment to design domain constructs for structural studies. - Known structural

Re: [ccp4bb] Right terminal residues for constructs.

2008-05-20 Thread Artem Evdokimov
Hi, This is not a single-step procedure and as far as I know there are several ways to do this - but I would recommend first to build a model of the domain(s) you're interested in. That is, if you can do that. Based on the model you should be able to derermine the first (last) amino acids which

Re: [ccp4bb] Maks file in HKL2000

2008-05-20 Thread Artem Evdokimov
Hello Sajid, The crosshairs are chip boundaries on a multi-CCD detector. No need to mask them. Your lattice appears to be twinned, on cursory inspection. Also you have bad cryo - I bet if you improve your cryo, the resolution of observable diffraction increases by at least 0.3A. Good luck, Arte

Re: [ccp4bb] Right terminal residues for constructs.

2008-05-20 Thread Kornelius Zeth
You can try: http://toolkit.tuebingen.mpg.de/hhpred this gives you a nice domain border prediction based on analog. structures. Best wishes Kornelius On Tue, 20 May 2008 19:34:39 +0200 Jayashankar <[EMAIL PROTECTED]> wrote: > Dear friends and scientists, > > (A pre-Structural biological ques

Re: [ccp4bb] Maks file in HKL2000

2008-05-20 Thread James Stroud
Its not necessary to mask the crosshairs in HKL2000. This crystal wasn't frozen well. Was it a plate crystal? It looks like you have some serious problems in your looping. This is an intensely promising crystal with strong diffraction at lower resolution. Notice the roundness of the low res

Re: [ccp4bb] Maks file in HKL2000

2008-05-20 Thread Graeme Winter
Hi Sajid, The "crosshair" on the images is the tile join between the four tapers, and is a standard feature on all ADSC 4-tile detectors. I am certain HKL2000 should know about these - certainly mosflm will simply ignore the image there. Any image from the same detector should have the same featu

[ccp4bb] Fwd: Right terminal residues for constructs.

2008-05-20 Thread Jayashankar
-- Forwarded message -- From: Jayashankar <[EMAIL PROTECTED]> Date: Tue, May 20, 2008 at 7:34 PM Subject: Right terminal residues for constructs. To: CCP4BB@jiscmail.ac.uk Dear friends and scientists, (A pre-Structural biological question.) I Have a multidomain protein , I know

[ccp4bb] Right terminal residues for constructs.

2008-05-20 Thread Jayashankar
Dear friends and scientists, (A pre-Structural biological question.) I Have a multidomain protein , I know the domain boundaries, But am still not that rational to what residues a construct should start or end? But I have learned from people that changing one residue changes the fate of the cons

Re: [ccp4bb] Concatenated Crystal Screen Database

2008-05-20 Thread Sridhar Prasad
This may be of some help. Sridhar http://xray.bmc.uu.se/markh/php/xtalscreens.php?func=lookup&screen_name= Expand+List -Original Message- From: CCP4 bulletin board [mailto:[EMAIL PROTECTED] On Behalf Of Jacob Keller Sent: Tuesday, May 20, 2008 9:41 AM To: CCP4BB@JISCMAIL.AC.UK Subject:

[ccp4bb] Concatenated Crystal Screen Database

2008-05-20 Thread Jacob Keller
Dear Crystallographers, does anybody have an nicely-formatted excel file with all or several of the commonly-used crystal screens in it? That would be quite helpful for me. Thanks, Jacob Keller *** Jacob Pearson Keller Northwestern University Medical S

Re: [ccp4bb] Primary literature for cyrocooling to mitigate radiation damage

2008-05-20 Thread Martin Weik
Dear Andrew, The following paper actually measured the increase in lifetime offered to the crystal if data are collected at 100K instead of room temperature: Southworth-Davies, R. J., Medina, M. A., Carmichael, I. & Garman, E. F. (2007) Observation of decreased radiation damage at higher dose

[ccp4bb] Blake and Phillips 1962

2008-05-20 Thread Elspeth Garman
Dear All I ahve sent this to Andrew, but hesitate to `post' a pdf to the CCP4 BB. Just e-mail me direct if you would like it and I will e-mail it to you. Best wishes Elspeth To the CCP4 community, I believe I have identified 2 appropriate citations for the use of cryocooling to mitigate the eff

[ccp4bb] Primary literature for cyrocooling to mitigate radiation damage

2008-05-20 Thread Andrew Torelli
To the CCP4 community, I believe I have identified 2 appropriate citations for the use of cryocooling to mitigate the effects of radiation damage during a diffraction experiment. The first study is one that I have access to: Low, B. W., Chen, C. C., Berger, J. E., Singman, L. & Pletche