Re: [ccp4bb] question of extra high B factor

2009-08-03 Thread Eleanor Dodson
Dont forget the confusing interaction between recorded B factors in a PDB file and TLS parameters. This Q is still I think unresolved but you need to be careful! Eleanor Edward A. Berry wrote: Interesting that the correlation between B-factor and resolution didn't show up in the QDB as recentl

Re: [ccp4bb] question of extra high B factor

2009-08-01 Thread Edward A. Berry
Interesting that the correlation between B-factor and resolution didn't show up in the QDB as recently as 2001. Or am I missing something? From what i understand this includes structures with resolution from 1.5 to 3.5 A. On Jan 4 2001 Gerard "CD" Kleywegt wrote: well, i had a quick look at the

Re: [ccp4bb] question of extra high B factor

2009-07-31 Thread Clemens Vonrhein
Hi, On Fri, Jul 31, 2009 at 09:32:02AM +0800, Jiamu Du wrote: > > How do you define 'reasonable'? And why would you want to reduce this > > anyway? > > > > ( 50*76.5 + 20*133.3 ) / 70 = 92.7 > > > > which seems fairly close to the Wilson B of 86.3, right? > > > SO, the B value is right. I don'

Re: [ccp4bb] question of extra high B factor

2009-07-31 Thread Ian Tickle
> -Original Message- > From: owner-ccp...@jiscmail.ac.uk [mailto:owner-ccp...@jiscmail.ac.uk] On > Behalf Of Pavel Afonine > Sent: 31 July 2009 03:39 > To: Jiamu Du > Cc: CCP4BB@jiscmail.ac.uk > Subject: Re: [ccp4bb] question of extra high B factor > >

Re: [ccp4bb] question of extra high B factor

2009-07-31 Thread Kay Diederichs
Hi Pavel, these are interesting tables ... but am I right that the low-B, low-resolution structures in your 1st and 2nd table are fairly old - refined at a time when crystallographers still thought that high B factors should raise eyebrows? Could it be that those structures that were refined

Re: [ccp4bb] question of extra high B factor

2009-07-30 Thread Jiamu Du
Dear Afonine, Thanks for your kind help. Best wishes. On Fri, Jul 31, 2009 at 10:38 AM, Pavel Afonine wrote: > Hi, > >all the errors go into B and so you can get decent R with wrong >> structure. Glycosylated proteins have a large component totally disordered - >> do you see any sugars? >>

Re: [ccp4bb] question of extra high B factor

2009-07-30 Thread Pavel Afonine
Hi, all the errors go into B and so you can get decent R with wrong structure. Glycosylated proteins have a large component totally disordered - do you see any sugars? with B~133 you uj is 3.7A which means that atom is all over the place and meaningless As a reviewer I wo

Re: [ccp4bb] question of extra high B factor

2009-07-30 Thread Jiamu Du
Dear Vonrhein, On Fri, Jul 31, 2009 at 12:47 AM, Clemens Vonrhein < vonrh...@globalphasing.com> wrote: > Dear Jiamu, > > On Fri, Jul 31, 2009 at 12:00:25AM +0800, Jiamu Du wrote: > > I am refining a structure of a complex between of 50kD protein and a 20kD > > glycosylated protien. The data is of

Re: [ccp4bb] question of extra high B factor

2009-07-30 Thread Jiamu Du
- > *From:* Jiamu Du [mailto:jiam...@gmail.com] > *Sent:* Thu 7/30/2009 12:15 PM > *To:* Skrzypczak-Jankun, Ewa > *Subject:* Re: [ccp4bb] question of extra high B factor > > Dear Dr. Ewa, > I have checked the data with Phenix. It is not a twin. I think the

Re: [ccp4bb] question of extra high B factor

2009-07-30 Thread Donnie Berkholz
On 00:00 Fri 31 Jul , Jiamu Du wrote: > Dear All, > I am refining a structure of a complex between of 50kD protein and a 20kD > glycosylated protien. The data is of 2.9 A resolution. The wilson B factor > is as high as 86.3 A^2. > The refinement seems well with R/Rf of 0.21/0.25. But the B-fact

Re: [ccp4bb] question of extra high B factor

2009-07-30 Thread Kay Diederichs
Jiamu Du schrieb: Dear All, I am refining a structure of a complex between of 50kD protein and a 20kD glycosylated protien. The data is of 2.9 A resolution. The wilson B factor is as high as 86.3 A^2. The refinement seems well with R/Rf of 0.21/0.25. But the B-factor is extra high. For the 50k

Re: [ccp4bb] question of extra high B factor

2009-07-30 Thread Jiamu Du
I am using TLS refinement with Phenix for the structure refinement. On Fri, Jul 31, 2009 at 12:00 AM, Jiamu Du wrote: > Dear All, > I am refining a structure of a complex between of 50kD protein and a 20kD > glycosylated protien. The data is of 2.9 A resolution. The wilson B factor > is as high

Re: [ccp4bb] question of extra high B factor

2009-07-30 Thread Clemens Vonrhein
Dear Jiamu, On Fri, Jul 31, 2009 at 12:00:25AM +0800, Jiamu Du wrote: > I am refining a structure of a complex between of 50kD protein and a 20kD > glycosylated protien. The data is of 2.9 A resolution. The wilson B factor > is as high as 86.3 A^2. > The refinement seems well with R/Rf of 0.21/0.2

Re: [ccp4bb] question of extra high B factor

2009-07-30 Thread Pavel Afonine
Hi Jiamu, My question is: 1. How to reduce the B factor to a reasonable level? 3. In the same of similar resolutionIs, is there some other structures like this situation? POLYGON tool is (one of) your friend(s) to answer this question (apart from debatable one about "a reasonable level"):

[ccp4bb] question of extra high B factor

2009-07-30 Thread Jiamu Du
Dear All, I am refining a structure of a complex between of 50kD protein and a 20kD glycosylated protien. The data is of 2.9 A resolution. The wilson B factor is as high as 86.3 A^2. The refinement seems well with R/Rf of 0.21/0.25. But the B-factor is extra high. For the 50kD part, the average B f