[ccp4bb] dmmulti NCS mask

2007-02-21 Thread Jianghai Zhu
Dear all, I have two low resolution (3.8 A) MAD data sets from two different space groups. There are 4 copies of my molecule in one space group and 2 copies in the other. The density-modified maps from these data sets are poor, but still allow me to build a crude model on them. All the

Re: [ccp4bb] dmmulti NCS mask

2007-02-21 Thread Jianghai Zhu
Forgot to mention that the NCSs are improper. On Feb 21, 2007, at 6:22 PM, Jianghai Zhu wrote: Dear all, I have two low resolution (3.8 A) MAD data sets from two different space groups. There are 4 copies of my molecule in one space group and 2 copies in the other. The density

Re: [ccp4bb] dmmulti NCS mask

2007-02-22 Thread Jianghai Zhu
54 AM, Eleanor Dodson wrote: You just need one mask for your master molecule, which will be transferred by the matrices you give to all the other copies. I make the mask from the crude model, with a generous border round it - the program will also prune it to get rid of overlaps.. Eleanor Jia

[ccp4bb] monomer library in refmac5

2007-02-28 Thread Jianghai Zhu
Dear all, I have some N-acetyl-glucosamine (NAG) in my structure. When I searched the monomer library in CCP4 6.0.1, I found out that NAG is actually N-acetyl-glucose, which is much less common, I believe. I downloaded the high-resolution structure of N-acetyl-glucosamine from HIC-UP an

Re: [ccp4bb] monomer library in refmac5

2007-03-01 Thread Jianghai Zhu
done using libin and there is a field in the ccp4i for user library) Garib On 1 Mar 2007, at 14:07, Jianghai Zhu wrote: Dear Garib, NBG is 1-N-acetly-beta-D-glucosamine. However, the sugar connected to a glycosylation site is actually 2-N-acetyl-D- glucoamine, which is normally referred as

[ccp4bb] RAMPAGE server

2007-03-27 Thread Jianghai Zhu
Dear all, Sorry for the non-CCP4 question. Does anybody know where the RAMPAGE server is now? The links I have (http://mordred.bioc.cam.ac.uk/ ~rapper/rampage.php and http://mordred.bioc.cam.ac.uk/rampage.php) don't work anymore. Thanks. Jianghai

Re: [ccp4bb] Kay Diederichs Email

2007-07-07 Thread Jianghai Zhu
I am using OS X 10.4.10, G4 powerbook. I have no problem with Kay's emails, just got a message with "Unable to verify message signature". Jianghai On Jul 7, 2007, at 12:38 PM, James Stroud wrote: Hello All, I'm not trying to pick on Kay Diederichs here, but is anyone else having trouble

[ccp4bb] water picking

2007-08-31 Thread Jianghai Zhu
Hi all, I know there are a lot of criteria for water picking. It depends on the resolution, data quality, etc... Can somebody point me a good literature on this topic? Thanks. Jianghai +++ Jianghai Zhu, Ph.D CBR Institute for Biomedical Research Department

[ccp4bb] refmac5.3 vs refmac5.4

2007-12-05 Thread Jianghai Zhu
rmsCHIRAL 0.015 1.150 0.004 The R and Rfree are very similar from these two versions of refmac5. Does refmac5.4 have different geometry weights from refmac5.3? Which one is more reasonable? Thanks. Jianghai +++ Jianghai Zhu, Ph.D CBR

[ccp4bb] phases origin shift

2008-06-06 Thread Jianghai Zhu
Hi All, I have a data set with experimental phases. I would like to shift the origin of the phases so that it matches the origin of another data set and phases, which has different cell constants. Any suggestion of what tools has the ability to do this? i.e. shift the origin by (0.0, 0

Re: [ccp4bb] phases origin shift

2008-06-06 Thread Jianghai Zhu
shift the origin of phases to match another set --- http://solve.lanl.gov/Resolve/html_resolve_manual/resolve_sample_scripts.htm#offset_phases Regards, Mitch -Original Message- From: CCP4 bulletin board [mailto:[EMAIL PROTECTED] On Behalf Of Jianghai Zhu Sent: Friday, June 06, 2008 9:

Re: [ccp4bb] phases origin shift

2008-06-06 Thread Jianghai Zhu
x27;ll only work though if the cell constants are close enough that you can actually merge the MTZ's sensibly. If that is not the case, you are really looking at a cross-crystal averaging calculation. Jianghai Zhu wrote: Hi All, I have a data set with experimental phases. I would like to

Re: [ccp4bb] phases origin shift ( SOLUTIONS )

2008-06-07 Thread Jianghai Zhu
put MTZ box appears. It'll work out the shift for you, as long as you have some sort of phases for both cases. This'll only work though if the cell constants are close enough that you can actually merge the MTZ's sensibly. If that is not the case, you are really looking at a cross-

Re: [ccp4bb] phases origin shift (SOLUTIONS)

2008-06-07 Thread Jianghai Zhu
ived from the origin shifted pdb as the reference. Now the reference phases and experimental phases have the same cell constants and space group, the resulting origin shifted experimental phases will not be distorted. -- Jianghai On Jun 6, 2008, at 12:01 PM, Jianghai Zhu wrote: Hi All

Re: [ccp4bb] structure (factor) amplitude

2009-01-12 Thread Jianghai Zhu
the group associated with each lattice-point. It is the amplitude, at unit distance, of the wave scattered by the unit group of s points." -- Jianghai ++++ Jianghai Zhu, PhD Immune Disease Institute Dept. of Pathology Harvard Medical School 3 Blackfan Circle, CLSB Bost

Re: [ccp4bb] structure (factor) amplitude

2009-01-12 Thread Jianghai Zhu
With best wishes, Gerard. -- On Mon, Jan 12, 2009 at 12:58:27PM -0500, Jianghai Zhu wrote: JPK beats me on this one. Here is the quote from R. W. James, "The Optical Principles of the Diffraction of X-rays". "We shall call A the 'structure amplitude', a nam