[ccp4bb] Fwd: [ccp4bb] No improvement in R-factor after Refmac.

2017-03-20 Thread Polisetty Satya Dev
-- Forwarded message -- From: Polisetty Satya Dev <pvss...@gmail.com> Date: Mon, Mar 20, 2017 at 1:35 PM Subject: Re: [ccp4bb] No improvement in R-factor after Refmac. To: Sudipta Bhattacharyya <sudiptabhattacharyya.iit...@gmail.com> Hi, I had tried running xtriage

Re: [ccp4bb] No improvement in R-factor after Refmac.

2017-03-18 Thread Sudipta Bhattacharyya
; I do not know how to approach publishing these results since most >> referees will argue >> that such R-factors may be acceptable at 4A resolution but not close to 2 >> Angstrom. >> >> Best wishes, >> >> Misha Isupov >> ____________

Re: [ccp4bb] No improvement in R-factor after Refmac.

2017-03-18 Thread Eleanor Dodson
group. > >> > >> Thank You, > >> Satya Dev > >> > >> On Fri, Mar 17, 2017 at 8:03 PM, Teplyakov, Alexey [JRDUS] < > atepl...@its.jnj.com> wrote: > >> Check the space group. It may be orthorhombic with a pure rotational > axis (e.g. P21

Re: [ccp4bb] No improvement in R-factor after Refmac.

2017-03-18 Thread Isupov, Michail
:29 AM To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] No improvement in R-factor after Refmac. Hi, I was just going to make the same point! The only thing to add is that, if there really is translational NCS (which is certainly possible with 4 copies in the a.u.), then it’s essential both

Re: [ccp4bb] No improvement in R-factor after Refmac.

2017-03-18 Thread Randy Read
Check the space group. It may be orthorhombic with a pure rotational axis >> (e.g. P21212) or even monoclinic. >> >> >> >> From: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] On Behalf Of >> Polisetty Satya Dev >> Sent: Friday, March 17, 2017 9:5

Re: [ccp4bb] No improvement in R-factor after Refmac.

2017-03-18 Thread CRAIG A BINGMAN
rom: CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK<mailto:CCP4BB@JISCMAIL.AC.UK>] On Behalf Of Polisetty Satya Dev Sent: Friday, March 17, 2017 9:51 AM To: CCP4BB@JISCMAIL.AC.UK<mailto:CCP4BB@JISCMAIL.AC.UK> Subject: [EXTERNAL] [ccp4bb] No improvement in R-factor after Refmac. D

Re: [ccp4bb] No improvement in R-factor after Refmac.

2017-03-17 Thread Polisetty Satya Dev
Hi, We ran Scala program with 2 A resolution cut-off and it gave mean I / sig I value as follows Overall: 7.3 OuterShell: 2.0 InnerShell: 16.5 CC(1/2) : Overall: 0.994 OuterShell: 0.665 InnerShell: 0.997 We also tried Scala with 2.33 A resolution cut-off and the statistics are as

Re: [ccp4bb] No improvement in R-factor after Refmac.

2017-03-17 Thread Polisetty Satya Dev
ISCMAIL.AC.UK > *Subject:* [EXTERNAL] [ccp4bb] No improvement in R-factor after Refmac. > > > > Dear all, > > I solved a structure at 2.0 A resolution with R-work and R-free values > 0.25 and 0.32 respectively and I am stuck at Refmac step where there is no > further reducti

Re: [ccp4bb] No improvement in R-factor after Refmac.

2017-03-17 Thread Masooma Rasheed
One way is to refine the best chain out of four, first and then generate a seperate pdb for that chain only and use molecular replacement to find the rest of the three chains. It does help with improving map to certain extent. Also delete the missing residues one by one and then run refmac to see

[ccp4bb] No improvement in R-factor after Refmac.

2017-03-17 Thread Polisetty Satya Dev
Dear all, I solved a structure at 2.0 A resolution with R-work and R-free values 0.25 and 0.32 respectively and I am stuck at Refmac step where there is no further reduction in R-factor. The above stated values were obtained after several rounds of manual refinement followed by refmac. There are