Re: [ccp4bb] Matthews coefficient

2010-06-25 Thread Frederic VELLIEUX
To reply to the original question, can the calculated Matthews coefficient be wrong?: have you read the paper by Matthews? There is a distribution of solvent content in macromolecular (protein) crystals. It has a peak and tails on both sides. Meaning that there are outliers in the

Re: [ccp4bb] Matthews coefficient

2010-06-25 Thread Tim Gruene
Dear Xinghua, the solvent content provided by yhe Matthews-program is certainly correct. Whether or not it applies to you protein is a different issue. With only 2 molecules in the asymmetric unit the solvent content rises to 65%, and this is stll perfectly fine for proteins. So carry out

Re: [ccp4bb] LINK option during refinement

2010-06-25 Thread Young - Tae Lee
Dear Garib, I tried both methods as you advised, but they didn't work for me yet. 1. I ran refmac with the option residues are close only and included the keyword file which has the line MAKE CHECK NONE as recommended in the log file. However, the refinement was still aborted. It seems that

[ccp4bb] voting on The Scientist web site for our macromolecular structures

2010-06-25 Thread Vellieux Frederic
Dear all, I think we all think that macromolecular structures are the best there is... And now we have a chance to prove it to the world. The Scientist is organizing a competition to elect the best website. One of the competitors is the Proteopedia web site (http://www.proteopedia.org).

Re: [ccp4bb] Matthews coefficient

2010-06-25 Thread Francois Berenger
Hello, I am not a crystallographer, so I will ask a maybe stupid question. When you say After molecular replacement you should check the result with the model building program of your choice and correct as many errors as possible before running a refinement program. Can this step be automated

Re: [ccp4bb] Matthews coefficient

2010-06-25 Thread Vellieux Frederic
Hi, No such thing as a stupid question. If the resolution is sufficient, arp_warp does a good job. But it is a reconstruction and REFINEMENT program. But checking the proper packing (that there are indeed contacts in the 3 dimensions of space to form the crystal): takes only 10 seconds using

Re: [ccp4bb] Matthews coefficient

2010-06-25 Thread Francois Berenger
Vellieux Frederic wrote: Hi, No such thing as a stupid question. If the resolution is sufficient, arp_warp does a good job. But it is a reconstruction and REFINEMENT program. But checking the proper packing (that there are indeed contacts in the 3 dimensions of space to form the crystal):

Re: [ccp4bb] Matthews coefficient

2010-06-25 Thread Nat Echols
On Fri, Jun 25, 2010 at 12:41 AM, Francois Berenger beren...@riken.jpwrote: When you say After molecular replacement you should check the result with the model building program of your choice and correct as many errors as possible before running a refinement program. Can this step be

[ccp4bb] About Ranom

2010-06-25 Thread Roberto Battistutta
Dear All, a quick question about Ranom. In articles and textbooks it is usually reported that: Ranom = Sum |Mn(I+) - Mn(I-)| / Sum ((Mn(I+) + Mn(I-))/2), while in the output log file of scala it is reported that: Ranom = Sum |Mn(I+) - Mn(I-)| / Sum (Mn(I+) + Mn(I-)) i.e. the factor 2 is

[ccp4bb] Buccaneer 1.5

2010-06-25 Thread Kevin Cowtan
Buccaneer 1.5 is available from here: http://www.ysbl.york.ac.uk/~cowtan/buccaneer/buccaneer.html The new version doesn't have any new model building features, but incorporates significant new features to automate tidying up of the resulting model, as follows: - Model tidying: Chain

[ccp4bb] Fwd: [ccp4bb] error in running Phaser NMA mode

2010-06-25 Thread Randy Read
Forgot to also post this response to the BB. Randy Begin forwarded message: From: Randy Read rj...@cam.ac.uk Date: 25 June 2010 12:59:12 GMT+01:00 To: Yong Y Wang wang_yon...@lilly.com Subject: Re: [ccp4bb] error in running Phaser NMA mode Dear Yong, Sorry about that! I suspect the

Re: [ccp4bb] Postdoc wanted - NIST-ARRA Fellowship Program

2010-06-25 Thread Kushol Gupta
Please respond to Joseph Curtis (joseph.cur...@nist.gov) and Susan Krueger (susan.krue...@nist.gov ) if you are interested. =-=- Here is the link. NIST-ARRA Fellowship Program http://www.nistfellows.umd.edu/index.htm If there is someone that is interested then they should

Re: [ccp4bb] Matthews coefficient

2010-06-25 Thread Christian Biertuempfel
Dear Xinghua, Of course, you can have 2 molecules in the asu. However, if things don't it is worth to double-check your space group or check for twinning. Cheers christian xinghua qin wrote: hi CCPeers The Matthews coefficient of my protein is 3 calculated with matthews-cell content

[ccp4bb] How to see miller indeces onto images

2010-06-25 Thread Marco Kadowaki
Dear all, Is there an image indexing program that assigns and shows the Miller indices onto the image itself, or maybe can read the indexing matrix to point these indeces onto the image for inspection? I tried to use LABELIT, but it showed the integrated Bragg spots as circles without the

[ccp4bb] UV microscope

2010-06-25 Thread Zheng, Lei
Hi CCP4ers, I am looking for an affordable UV microscope (not used for automation). I would appreciate it if you would like to share your experience. Thank you, Lei

Re: [ccp4bb] How to see miller indeces onto images

2010-06-25 Thread Andrew Leslie
Dear Marco, I'm not sure exactly what you want (for example do you want the indices of ALL reflections to be shown or just individual ones) but iMosflm (CCP4 package) may be able to do what you want. After indexing the image, the predicted reflections will be displayed (as boxes). If

[ccp4bb] Available: Physics Today 1983 - 2010

2010-06-25 Thread Frances C. Bernstein
I have (probably) all issues of Physics Today unbound from 1983 through 2010. Any takers? Postage reimbursement is expected. Frances Bernstein = Bernstein + Sons * * Information Systems

Re: [ccp4bb] Matthews coefficient

2010-06-25 Thread Bernhard Rupp
It is out of principle misleading to think of the Matthews coefficient as one hard number. Xinghua mentions it actually: 'with 87 % confidence' (although 'confidence as in confidence interval' is a statistically too hard term here imho). The Matthews probability calculator gives a more complete

[ccp4bb] DATA COLLECTION?

2010-06-25 Thread Sudhir Kumar
Hi ALL I don't know if I'm asking the right question: What are Remote, Inflection and peak values for X ray data collection? Sorry if question is wrong or under-status. thanks in advance to all -- best regards Sudhir Kumar Research Scholar Structural Biology Laboratory SLS, JNU, New Delhi-110067