I observe the same oddity for linux refmac 5.5.0092 Boaz
----- Original Message ----- From: Jiamu Du <[email protected]> Date: Monday, June 22, 2009 7:11 Subject: Re: [ccp4bb] problem of Refmac refinement on twinning data To: [email protected] > I am using Refmac on a windows xp system. > > On Mon, Jun 22, 2009 at 12:05 PM, Jiamu Du > <[email protected]> wrote: > > > Dear all, > > I am using Refmac version 5.5.0088. The data are twinning, so > the key word > > 'twin' was added into the scripts. > > The refinement result is as pasted below: > > > > REMARK 3 REFINEMENT. > > REMARK 3 > PROGRAM : REFMAC 5.5.0088 > > REMARK 3 > AUTHORS : MURSHUDOV,VAGIN,DODSON > > REMARK 3 > > REMARK 3 REFINEMENT TARGET : > MAXIMUM LIKELIHOOD > > REMARK 3 > > REMARK 3 DATA USED IN REFINEMENT. > > REMARK 3 RESOLUTION RANGE HIGH > (ANGSTROMS) : 2.30 > > REMARK 3 RESOLUTION RANGE LOW > (ANGSTROMS) : 20.00 > > REMARK 3 DATA > CUTOFF (SIGMA(F)) : NONE > > REMARK 3 COMPLETENESS FOR > RANGE (%) : 86.58 > > REMARK 3 NUMBER OF > REFLECTIONS : 32643 > > REMARK 3 > > REMARK 3 FIT TO DATA USED IN REFINEMENT. > > REMARK 3 CROSS-VALIDATION > METHOD : > THROUGHOUT> REMARK 3 FREE R VALUE TEST > SET SELECTION : RANDOM > > REMARK 3 R > VALUE (WORKING + TEST SET) : 0.22929 > > REMARK 3 R > VALUE (WORKING SET) : 0.22749 > > REMARK 3 FREE R > VALUE : 0.26464 > > REMARK 3 FREE R VALUE TEST SET > SIZE (%) : 4.9 > > REMARK 3 FREE R VALUE TEST SET > COUNT : 1689 > > REMARK 3 > > REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. > > REMARK 3 TOTAL NUMBER OF BINS > USED : 20 > > REMARK 3 BIN RESOLUTION RANGE > HIGH : 2.296 > > REMARK 3 BIN RESOLUTION RANGE > LOW : 2.355 > > REMARK 3 REFLECTION IN > BIN (WORKING SET) > : 0 > > REMARK 3 BIN COMPLETENESS > (WORKING+TEST) (%) : 0.00 > > REMARK 3 BIN R > VALUE (WORKING SET) : 0.000 > > REMARK 3 BIN FREE R VALUE SET > COUNT : 0 > > REMARK 3 BIN FREE R > VALUE : 0.000 > > REMARK 3 > > REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED > IN REFINEMENT. > > > > Why are the value of REFLECTION IN BIN, BIN COMPLETENESS, BIN > FREE R VALUE > > SET COUNT, BIN FREE R VALUE all zero? > > Another question is that, my data is of 2.38 angstron > resolutiom, but > > refinement result lists a high resolution of 2.3 angstrom. > > If I did not add the keyword 'twin', all the results are normal. > > > > Thanks and best wishes. > > > > -- > > Jiamu Du, Ph.D. > > State Key Laboratory of Molecular Biology > > Institute of Biochemistry and Cell Biology > > Shanghai Institutes for Biological Sciences > > Chinese Academy of Sciences > > 320 Yue-Yang Road > > Shanghai 200031 > > P. R. China > > Tel: +86-21-5492-1117 > > E-mail: [email protected] > > > > > > -- > Jiamu Du, Ph.D. > State Key Laboratory of Molecular Biology > Institute of Biochemistry and Cell Biology > Shanghai Institutes for Biological Sciences > Chinese Academy of Sciences > 320 Yue-Yang Road > Shanghai 200031 > P. R. China > Tel: +86-21-5492-1117 > E-mail: [email protected] > Boaz Shaanan, Ph.D. Dept. of Life Sciences Ben-Gurion University of the Negev Beer-Sheva 84105 Israel Phone: 972-8-647-2220 ; Fax: 646-1710 Skype: boaz.shaanan
