Re: [ccp4bb] Search for similar geometric arrangement in PDB database

2024-05-22 Thread Ezra Peisach
May I point you towards the shape similarity search available at the rcsb.org site? https://www.rcsb.org/news/feature/63933da0e543b6038c4fc5dd The news suggests that you need to upload via URL - but there is a file upload option in the source pull down. On 5/22/24 5:03 PM, Das, Abhinaba

Re: [ccp4bb] a dinosaur asks ... PDB format query

2024-05-15 Thread Ezra Peisach
If you take a look at https://www.wwpdb.org/documentation/file-format-content/format33/sect9.html#ATOM you will see the following: 77 - 78    LString(2)    element  Element symbol, right-justified. Going by atom name will get you in trouble.  As you stated calcium vs Calpha.  The

Re: [ccp4bb] Crystal rescue

2010-01-27 Thread Ezra Peisach
-Original Message- From: CCP4 bulletin board [mailto:ccp...@jiscmail.ac.uk] On Behalf Of Ezra Peisach Sent: 26 January 2010 16:01 To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] Crystal rescue First you need to establish if it is your cryo conditions or the crystals. Depending where you

Re: [ccp4bb] Crystal rescue

2010-01-26 Thread Ezra Peisach
First you need to establish if it is your cryo conditions or the crystals. Depending where you are - they might have the equipment to do a wet mount - without freezing. Yes the crystal will not last - but then you know if the problem is in the crystal. If it is - you need better crystals.

[ccp4bb] On N/C terminus disorder...

2010-01-26 Thread Ezra Peisach
Howdy, Within the last few years - I remember a paper discussing an examination of disorder in the termini of structures found in the PDB. Does anyone know the citation? Thanks in advance, Ezra

Re: [ccp4bb] pdb-l: Retraction of 12 Structures....

2009-12-12 Thread Ezra Peisach
A number of years ago - we were asked to setup an ftp site a particular reviewer could see the coordinates... I could have looked at the logs to figure out where they were coming in from but chose not to. Some journals also allow the author to upload additional info - that would be available

Re: [ccp4bb] pdb-l: Retraction of 12 Structures

2009-12-10 Thread Ezra Peisach
Matthew Franklin wrote: Once again, I'd like to get the community's thoughts: should we ask the PDB to stop using 0 and 1 in its IDs? I'll get off the soapbox now. I would be all for it... Having tried to downloade 1o08 and gotten it screwed up Especially when journals use a

Re: [ccp4bb] Enzyme inhibitor

2009-11-30 Thread Ezra Peisach
Sivaraman Padavattan wrote: Dear all, I am performing an assay to screen for the inhibitor molecules. One of our compound shows inhibition at 100 μM and activation at 500μM conc. What could be the possible reason for the compound work differently in two different conc. Thanks Sivaraman

Re: [ccp4bb] hairpin formation in gene

2009-11-21 Thread Ezra Peisach
Maybe... Depending on the energetics - it could stall the translation - or prevent initiation if it is at the start of the ORF. If it is in the middle - you might be ok... Usually the gene synthesis company can recommend alternate sequences that do not run into this problem or rare codon

Re: [ccp4bb] Inclusion bodies centrifugation

2009-10-28 Thread Ezra Peisach
Artem has already responded - but I believe you will pull down the cellular debris with the IB. In my prior experience, post centrifugation, you can wash the IB/debris with increasing amounts of urea in you solubilization - and you may find that the other cellular debris stays in solution

Re: [ccp4bb] Reducing Agent Tips?

2009-10-05 Thread Ezra Peisach
Have you considered seeing if anyone has an anaerobic chamber you can work in? Ezra On 10/05/2009 11:39 AM, Roger Rowlett wrote: Of these, typically TCEPDTTBME in terms of effectiveness in maintaining reduced Cys groups. Some proteins, when purified, require obscenely large reducing agent

Re: [ccp4bb] Preparation of seed-stocks without seed-beads

2009-09-12 Thread Ezra Peisach
We used to use a needle to crush the crystals - and then make serial dilutions ucbccka wrote: sonication Dear CCP4bbers, Can anyone suggests how to make seed-stocks if one is not having seed-beads... Is there any other methods to crush the crystals for the same purpose. What if it

Re: [ccp4bb] r-factor does not reduce

2009-09-10 Thread Ezra Peisach
On 09/10/2009 12:17 PM, Sean Seaver wrote: Hello Sylvia, Two issues I would consider: 1) recheck the space group 2) make sure that I had selected a good model for my MR search All the Best, Sean Hi Sylvia, If you have just used rigid body refinement - the Rfactor might be high until

Re: [ccp4bb] Distinguishing between P6(5)22 and P6(1)22

2009-09-09 Thread Ezra Peisach
William G. Scott wrote: On Sep 8, 2009, at 4:29 PM, Ezra Peisach wrote: If you want to gamble - go w/ P6122... Data from the PDB indicates that there are 1.5x as many proteins w/ P6122 vs P6522... So if you believe in the overall anisotropy of the universe (neglecting the weak interaction

Re: [ccp4bb] Distinguishing between P6(5)22 and P6(1)22

2009-09-08 Thread Ezra Peisach
Rafael Couñago wrote: Hi, I am in doubt between the enamtiomorph space groups, p6522 and p6122. Is there a way to distinguish the correct one in the absence of a molecular replacement model? Cheers. Rafael. You cannot distinguish by absences. How do you plan to phase? I would say choose

Re: [ccp4bb] Weird expression behavior

2009-09-02 Thread Ezra Peisach
Been there, done that, got the T-shirt. I do not believe there is a protease like 3C in E. coli. That said - do you have any rare codons in your protein - that might cause the stall/termination in expression - leaving you a large amount of tag. Have you followed through with purifictaion to

Re: [ccp4bb] Weird expression behavior

2009-09-02 Thread Ezra Peisach
A little tangental You mentioned lowering the temperature - how low... Stratagene markets a call line - Arctic Express - that adds chaperones that are more active at lower temps. I know someone who overcame inclusion body problems by expression at 16 using these cells. (I know someone

Re: [ccp4bb] refmac5 error message

2009-08-06 Thread Ezra Peisach
Vesna Serrano wrote: Dear all, I am using Refmac_5.5.0088 in CCP4 6.1.0, linux version. The program runs well normally, but all of a sudden it failed with the following message: Refmac_5.5.0088: Open failed: File: /tmp/vesna/refmac5_temp1.06489.txt. Here is the log file of the run: #CCP4I

Re: [ccp4bb] Definition of Fourier coefficients

2008-07-05 Thread Ezra Peisach
They are SigmaA weighting coefficients. See the sigmaa documentation - and references there in by Read. (I think the 1986 reference is the correct one). Ezra Mayer, Mark (NIH/NICHD) [E] wrote: Hi, What do m and D indicate in the Fourier coefficients for a 2mFo-DFc map? I've dug a bit in

Re: [ccp4bb] Parameter MAXSAVE exceeded

2008-07-03 Thread Ezra Peisach
I do not know off hand what a .cv file is - unless it is a cns/xplor reflection file. Instead of using f2mtz - try sftools. Ezra Jayashankar wrote: Dear scientists and friends, When I try to convert a .cv file to .mtz by f2mtz I got the following error,what it means ans what should I do to

Re: [ccp4bb] Off topic: McDonalds Happy Meal and Crystallography

2008-04-04 Thread Ezra Peisach
I saw that toy - Personally, I do not like the idea of encouraging children to aim a light (low powered led) directly at one's eye... Ezra P Hubbard wrote: I took my 5 year old niece to a McDonald's (in England) for a happy meal today - Spiderwick Chronicles promotion. The toy's light effect

Re: [ccp4bb] scalepack2mtz

2007-09-15 Thread Ezra Peisach
It depends on your path environment variable... It used to be that . was by default in your path - then the more security conscious removed the current working directory from the default list of paths to search for commands. Try ./scalepack2mtz.exam The ./ gives a path U Sam wrote: I

Re: [ccp4bb] xplot84driver problems

2007-09-06 Thread Ezra Peisach
The file format is definitely machine byte order dependent. (see $CDOC/plot84.doc) A few years ago I was toying with the idea of making library code deal with swapping if need be... Never did it though William Scott wrote: Did you make your plt file on the intel mac? I've noticed that

Re: [ccp4bb] High overall b-factor

2007-03-09 Thread ezra peisach
I have never worked at 3.2A - but I suspect that the overal temperature factor is being determined from the slope of a Wilson plot. However, Wilson plots only really work at higher resolution (2.8 or better). Look at the output from truncate and see what it is predicting - and look at the