Re: [ccp4bb] Phaser question, twinning, DIALS, suggestions welcome

2014-10-01 Thread Jurgen Bosch
Thanks Randy, so from your reply it seems that cutoff is differently treated. And if I interpret your email correctly it is better to provide Phaser with a truncated versus a full data set. I tried both cases, but I had assumed that if you restrict the resolution within Phaser it would be the s

Re: [ccp4bb] Phaser question, twinning, DIALS, suggestions welcome

2014-10-01 Thread Graeme Winter
Dear Jurgen, Thanks for your interest in DIALS - we are working hard at the moment on testing the software and finding bugs (and fixing them!) and I would say right now it's not quite ready for the general user, but we do plan to make an alpha release of the software before the end of the year. Wh

Re: [ccp4bb] Phaser question, twinning, DIALS, suggestions welcome

2014-10-01 Thread Randy Read
Hi again, I should have mentioned that, if you have a good enough model, it’s often possible to solve the structure in P1. The molecular replacement solution will settle on one of the twin domains (or you may end up with more than one solution, related by the twin law(s)). Then the symmetry o

Re: [ccp4bb] Phaser question, twinning, DIALS, suggestions welcome

2014-10-01 Thread Randy Read
Hi Jurgen, You could send me a logfile off-list, and maybe I would spot something in there. We’ve put some effort into putting more intelligence into the Phaser search, so that it adapts to the initial perceived difficulty of the problem in setting the initial parameters, and then adapts to ind

[ccp4bb] Phaser question, twinning, DIALS, suggestions welcome

2014-09-30 Thread Jurgen Bosch
Dear BB, or in particular Phaser developers :-) This must be part of British humor right (or was that the Canadian influence Randy) ? eLLG indicates that placement of ensemble "ensemble_1" will be straightforward The data are sufficient to exceed the eLLG target The search space is finite 14

Re: [ccp4bb] Phaser question

2013-12-06 Thread Randy Read
Just to follow up on this: The enormous increase between the TFZ= and TFZ== numbers is surprising, so I focused on that in my original answer to Fred's question. However, if anyone wants to know the difference between these, it's documented on this web page: http://www.phaser.cimr.cam.ac.uk/in

Re: [ccp4bb] Phaser question

2013-12-05 Thread Randy Read
Hi Fred, Send me the logfiles (off-line), because this shouldn't be happening and I'd like to have a look. That said, we've been seeing some similar problems in certain circumstances, i.e. B-factor refinement refines to significant negative B-factor values, and data at high resolution have ver

[ccp4bb] Phaser question

2013-12-05 Thread vellieux
Hiyya all, I have a question about the latest Phaser output, concerning TFZ = and TFZ == . I do not know how to interpret outputs of the type TFZ = 5.2 TFZ == 54.1; TFZ = 5.8 TFZ == 63.0; TFZ = 6.4 TFZ == 19.7 (these are real TFZ figures coming from Phaser log files). I used to analyse the

Re: [ccp4bb] Phaser question

2009-09-30 Thread Randy Read
In a Phaser automated molecular replacement job, it does almost everything at a working resolution and then a final refinement at a final resolution. By default, the working resolution is 2.5A and the final resolution is the full resolution of the data set. So the second-last LLG is the o

Re: [ccp4bb] Phaser question

2009-09-30 Thread konstantin v. korotkov
I think the second LLG value is after refinement. But sometimes I see that the second LLG goes negative and I wonder what it means. For example: RFZ=3.1 TFZ=17.2 PAK=0 LLG=238 LLG=-603 -Konstantin On Wed, 30 Sep 2009, Simon Kolstoe wrote: Dear all, In the phaser .sol file what do the two LLG

[ccp4bb] Phaser question

2009-09-30 Thread Simon Kolstoe
Dear all, In the phaser .sol file what do the two LLG's correspond to on the SOLU SET line eg SOLU SET RFZ=20.7 TFZ=35.4 PAK=0 LLG=1699 LLG=2821 Do they show an initial and a refined LLG or do they correspond to the rotation and translation function as in the Z scores? I checked the app

Re: [ccp4bb] Phaser question !!!

2007-07-12 Thread Fred. Vellieux
On Fri, 13 Jul 2007, john kryst wrote: > Hi all !!! > >Is it possible to fix one domain and search for the second one in > phaser !!! What are the keywords to use. > I have a protein with two domains. It i give both the domains together or as > two ensembles it is not finding the solutio

[ccp4bb] Phaser question !!!

2007-07-12 Thread john kryst
Hi all !!! Is it possible to fix one domain and search for the second one in phaser !!! What are the keywords to use. I have a protein with two domains. It i give both the domains together or as two ensembles it is not finding the solution. If i give only one domain it is giving the soluti