Hi Nat,

                I’m having a similar issue only in reverse. I’m working with a 1.3A data set and halfway during refinement the RMS angles and bonds shoot up (0.02/2.3) and the Rfree/Rwork drops by two points (17/15). When I don’t use the X-ray/stereochemistry and X-ray/ADP weight optimization the Rfree/Rwork values shoot up 10 points on the second run and the RMS angles/bonds drop significantly. Any help would be appreciated. I’m running the refinement on 1.8.4-1496.

Ryan Spencer

University of California, Irvine

Nowick Research Group

From: [email protected] [mailto:[email protected]] On Behalf Of Nathaniel Echols
Sent: Tuesday, October 08, 2013 4:24 AM
To: PHENIX user mailing list
Subject: Re: [phenixbb] Worse R factor with newer version of phenix

Whenever you see the bond and angle RMSDs blow up like this, it means that the weight between the X-ray and geometry restraint terms was not calculated correctly.  Probably the quickest solution is to set wxc_scale much lower - the default is 0.5 but at this resolution I think 0.1 would be more appropriate, and you could try setting it even lower.  (Note that if you have weight optimization turned on this will have no effect.)  However, the fact that you didn't see this before suggests that there may be a bug somewhere that is specific to your data.  Could you please send us input files and log file at [email protected] so one of us can take a look?  (These will be kept private, obviously.)

thanks,

Nat

On Mon, Oct 7, 2013 at 12:46 PM, Jan van Agthoven <[email protected]> wrote:

Hi everyone,
I've been working on a low resolution structure (3.6A) which was
previously refined with phenix  1.8_1069 (with a reference model,
strategy=individual_sites,individual_adp ). I used the same input
files and parameters and ended up with significantly different R
factors.

Start: r_work = 0.2850 r_free = 0.3189 bonds = 0.005 angles = 1.059

Final: r_work = 0.2609 r_free = 0.3160 bonds = 0.003 angles = 0.997

For the old version

and

Start: r_work = 0.2779 r_free = 0.3183 bonds = 0.006 angles = 1.141
Final: r_work = 0.2889 r_free = 0.3303 bonds = 0.021 angles = 2.737

with the new  version 1.8.4

Remarkably it also came with an increased number of C-beta deviation
(0 against 16!).

Adding tls refinement or ramachandran restrains did not help.

Now because I was using the .eff file of an old version of phenix, it
came with a long list of unused parameters. These parameters however
were all used by default.

What should I do? Should I go back to this old phenix, or is there a
way to improve the result?

Thanks,
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