<html><body><div style="color:#000; background-color:#fff; font-family:Courier New, courier, monaco, monospace, sans-serif;font-size:10pt"><div><span>Hi Yuri,</span></div><div><span>Could you send me (off-list) the full log files of runs with the 650 release and the newest release?</span></div><div><span>Ralf</span></div><div><span></span></div><div><br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><div style="font-family: Courier New, courier, monaco, monospace, sans-serif; font-size: 10pt;"><div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"><font face="Arial" size="2"><hr size="1"><b><span style="font-weight:bold;">From:</span></b> Yuri <yuri.pompeu@ufl.edu><br><b><span style="font-weight: bold;">To:</span></b> phenix forum <phenixbb@phenix-online.org><br><b><span style="font-weight: bold;">Sent:</span></b> Saturday, May 21, 2011 7:55 PM<br><b><span
style="font-weight: bold;">Subject:</span></b> [phenixbb] Weird R-free discrepancy.<br></font><br>
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!!.<br>The values for bsol and ksol look significantly different. I do not understand where the biggest difference is coming from...<br>Below I pasted part of the .log files. Old and new, respectively.<br><br>=============================== refinement start ==============================<br><br><br> ----------structure factors based statistics (before refinement)----------<br><br><br> ----------X-ray data----------<br><br>|--(resolution: 1.90 - 28.74 A; n_refl. = 32203)------------------------------|<br>|
|<br>| r_work= 0.1747 r_free= 0.1967 ksol= 0.40 Bsol= 39.70 scale= 0.064 |<br>| |<br>| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|<br>| (-1.65,-1.65,3.31,-0.00,0.00,0.00); trace/3= -0.00 |<br>|
|<br>| maximum likelihood estimate for coordinate error: 0.21 A |<br>| x-ray target function (ml) for work reflections: 2.567485 |<br><br><br>=============================== refinement start ==============================<br><br><br> ----------structure factors based statistics (before refinement)----------<br><br><br> ----------X-ray data----------<br><br>|--(resolution: 1.90 - 28.74 A; n_refl. = 34277)------------------------------|<br>| |<br>| r_work= 0.1911
r_free= 0.2279 ksol= 0.40 Bsol= 59.62 scale= 0.063 |<br>| |<br>| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|<br>| (-1.73,-1.73,3.47,0.00,0.00,-0.00); trace/3= 0.00 |<br>| |<br>| maximum likelihood estimate for coordinate error: 0.55 A
|<br>| x-ray target function (ml) for work reflections: 2.591014 |<br>|-----------------------------------------------------------------------------|<br><br><br>-- Yuri Pompeu<br>_______________________________________________<br>phenixbb mailing list<br><a ymailto="mailto:phenixbb@phenix-online.org" href="mailto:phenixbb@phenix-online.org">phenixbb@phenix-online.org</a><br>http://phenix-online.org/mailman/listinfo/phenixbb<br><br><br></div></div></blockquote></div></div></body></html>