[ccp4bb] Increase in Rfee as the number of cycles increase, using Refmac

2014-05-07 Thread Amit Kumar
Hello, I have a 2.8 angstrom structure of a protein ligand complex. The R/R free before adding the ligand was 0.21614/0.27760 and after adding the ligand, the R/Rfree is 0.2030/0.2691. . However while refining the structure by Refmac 5, I see a decrease in R factor but an increase in R free as

Re: [ccp4bb] [Err] Re: [ccp4bb] minimum acceptable sigma level for very small ligand and more

2014-03-20 Thread Amit Kumar
: 4.0.0 -- Forwarded message -- From: Amit Kumar amit7urmcc...@gmail.com To: CCP4BB@JISCMAIL.AC.UK Cc: Date: Wed, 19 Mar 2014 21:46:13 +0530 Subject: Re: [ccp4bb] minimum acceptable sigma level for very small ligand and more Before putting in the ligand, there is a clear

[ccp4bb] minimum acceptable sigma level for very small ligand and more

2014-03-19 Thread Amit Kumar
Hello, My protein is 26 kDa and the resolution of the data is 1.90 angs. My ligand is 174 Daltons. and it was soaked into the crystal. Ligand is colored and the crystal after soaking takes up intense color. However if we soak more than optimum, the color deepens in intensity but the crystal

Re: [ccp4bb] minimum acceptable sigma level for very small ligand and more

2014-03-19 Thread Amit Kumar
of the crystal. Cheers, Jared -- Jared Sampson Xiangpeng Kong Lab NYU Langone Medical Center 550 First Avenue New York, NY 10016 212-263-7898 http://kong.med.nyu.edu/ On Mar 19, 2014, at 10:39 AM, Amit Kumar amit7urmcc...@gmail.com wrote: Hello, My protein is 26 kDa

[ccp4bb] a simple query: atom selection for CNS

2010-04-28 Thread Amit Kumar
Hi all, Apologies for non-ccp4 and very simple query. How one will select and write into CNS input file For example: I would like to select following residues for omission to calculate SA-omit map: residue 10 to 15 of chain A and 12 to 17 of chain B Thank you very much. amit k

[ccp4bb] Summary of replies: bacillus protein expression

2010-04-15 Thread Amit Kumar
Hi all, I am highly thankful to all of you for very useful replies. The following are the list of the replies to the query. Query: Hi all, Sorry for a non-ccp4 query. I will highly appreciate your comments on the expression: I am trying to express HIS tagged ~60 kDa cytosolic protein from

[ccp4bb] bacillus protein expression

2010-04-14 Thread Amit Kumar
Hi all, Sorry for a non-ccp4 query. I will highly appreciate your comments on the expression: I am trying to express HIS tagged ~60 kDa cytosolic protein from Bacillus in E.coli pET expression system. I tried codon+ strain, time of expression and various temperatures ( 18, 25, 30, 37C) for