[phenixbb] Weird R-free discrepancy.

[Ralf W. Grosse-Kunstleve]

Hi Yuri,
Could you send me (off-list) the full log files of runs with the 650 release and the newest release?
Ralf




>________________________________
>From: Yuri <yuri.pompeu at ufl.edu>
>To: phenix forum <phenixbb at phenix-online.org>
>Sent: Saturday, May 21, 2011 7:55 PM
>Subject: [phenixbb] Weird R-free discrepancy.
>
>I was working on a model for  at 1.9 A using the previous phenix release (650). I was almost finished r-free was 0.197. I installed the newest release and refined again and my r-free went up to 0.228!!.
>The values for bsol and ksol look significantly different. I do not understand where the biggest difference is coming from...
>Below I pasted part of the .log files. Old and new, respectively.
>
>=============================== refinement start ==============================
>
>
>   ----------structure factors based statistics (before refinement)----------
>
>
>                         ----------X-ray data----------
>
>|--(resolution: 1.90 - 28.74 A; n_refl. = 32203)------------------------------|
>|                                                                            |
>| r_work= 0.1747   r_free= 0.1967   ksol= 0.40   Bsol= 39.70   scale= 0.064   |
>|                                                                            |
>| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
>| (-1.65,-1.65,3.31,-0.00,0.00,0.00); trace/3= -0.00                         |
>|                                                                            |
>| maximum likelihood estimate for coordinate error:   0.21 A                 |
>| x-ray target function (ml) for work reflections: 2.567485                  |
>
>
>=============================== refinement start ==============================
>
>
>   ----------structure factors based statistics (before refinement)----------
>
>
>                         ----------X-ray data----------
>
>|--(resolution: 1.90 - 28.74 A; n_refl. = 34277)------------------------------|
>|                                                                            |
>| r_work= 0.1911   r_free= 0.2279   ksol= 0.40   Bsol= 59.62   scale= 0.063   |
>|                                                                            |
>| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
>| (-1.73,-1.73,3.47,0.00,0.00,-0.00); trace/3= 0.00                          |
>|                                                                            |
>| maximum likelihood estimate for coordinate error:   0.55 A                 |
>| x-ray target function (ml) for work reflections: 2.591014                  |
>|-----------------------------------------------------------------------------|
>
>
>-- Yuri Pompeu
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