Re: [ccp4bb] Protein cavity volume calculation

2019-06-16 Thread jeorgemarley thomas
Hi Seema, you can try the following servers, may be they will be fine for you: https://mole.upol.cz/ http://sts.bioe.uic.edu/castp/index.html?2was http://altair.sci.hokudai.ac.jp/g6/service/pocasa/ Best P.P On Sun, Jun 16, 2019 at 7:38 PM wrote: > Dear Seema, > > Here are the links to t

[ccp4bb] PDBcur fails with error message

2015-04-24 Thread jeorgemarley thomas
Dear All, Here is the CCP4 version 6.5 installed, where I want to remove the ANISOU atoms from the pdb file, but its shows failed job with an error message : "has failed with error message child process exited abnormally" So I am not able to figure it out, how to rectify. Please suggest. Thank y

[ccp4bb] error message in xds

2015-02-24 Thread jeorgemarley thomas
Dear All, I am getting an error message after indexing the data in XDS as " !!! ERROR !!! DIMENSION OF DIFFERENCE VECTOR SET < 2" , please suggest what wrong has happened and what could be done for this, initially the message was insufficient number of spots accepted was there, then I change the r

Re: [ccp4bb] PHASER MR solution

2015-01-27 Thread jeorgemarley thomas
DS does not > >really choose the space group. > > > >Best, > >Tim > > > >On 01/26/2015 05:46 AM, jeorgemarley thomas wrote: > >> Hello Dr. Randy > >> Here is the IDXREF.LP I got in which, on the basis of quality of fit, I > >> went fo

[ccp4bb] PHASER MR solution

2015-01-25 Thread jeorgemarley thomas
Hi, I have processed the data using XDS and space group found to be P 2 2 2 (16) and I used the phaser MR for first phase determination. The model I have used has has more than 70 % sequence identity, when I run the phaser I got the message which I have attached here. And only sum. file I got as an

[ccp4bb] Visualizing Stereo view

2015-01-17 Thread jeorgemarley thomas
Dear all, First of all sorry to put this off topic and silly question on bb. Can anybody suggest me, how to create a stereo image and how it is different from the normal. How can I visualize it, if anybody has answer for this please suggest me its significance in analysis. Thank you very much in a

[ccp4bb] Restraints after refinement

2014-11-21 Thread jeorgemarley thomas
Dear all, I am working on my molecule, but after running Refmac5 restrained refinement the bonding distances and angles are broken. I used Phenix to create the ligand and used Coot to place the ligand into the correct location in the molecule, merged the ligand and molecule coordinates, and save

[ccp4bb] Water molecules after refinement

2014-11-18 Thread jeorgemarley thomas
Dear All, I am sorry to ask this simple question, but I really need suggestions for this. As the refinement has been done at 3.0 Angstrom after refinement the water molecules were added by using "find waters" in coot. After adding water refinement was done using Refmac 05. Now when I look on the a

[ccp4bb] Adding water molecule and metal atom

2014-10-24 Thread jeorgemarley thomas
Hi All, First of all sorry to ask such simple question over here. I have added water molecule in my protein molecule in coot, also some Ba atom. I have added the water molecule manually as when it was added automatically the water added everywhere it find lobes of electron density. And also when I