ó Š™xTc@ sjddlmZddlmZddlmZdZdZdZd„Z e dkrfe ƒd GHnd S( iÿÿÿÿ(tdivision(t"extract_rfactors_resolutions_sigma(t approx_equalsÒ REMARK 2 REMARK 2 RESOLUTION. 2.20 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : CNS 0.9 REMARK 3 AUTHORS : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE- REMARK 3 : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU, REMARK 3 : READ,RICE,SIMONSON,WARREN REMARK 3 REMARK 3 REFINEMENT TARGET : ENGH & HUBER REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.20 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 99.00 REMARK 3 DATA CUTOFF (SIGMA(F)) : 2.000 REMARK 3 DATA CUTOFF HIGH (ABS(F)) : NULL REMARK 3 DATA CUTOFF LOW (ABS(F)) : NULL REMARK 3 COMPLETENESS (WORKING+TEST) (%) : 95.0 REMARK 3 NUMBER OF REFLECTIONS : 22492 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : NULL REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM REMARK 3 R VALUE (WORKING SET) : 0.171 REMARK 3 FREE R VALUE : 0.221 REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL REMARK 3 FREE R VALUE TEST SET COUNT : 2116 REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL REMARK 3 s» REMARK 2 REMARK 2 RESOLUTION. 1.55 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : REFMAC REMARK 3 AUTHORS : MURSHUDOV,VAGIN,DODSON REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.55 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 18.00 REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 REMARK 3 COMPLETENESS FOR RANGE (%) : 97.4 REMARK 3 NUMBER OF REFLECTIONS : 10797 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : AFTER RIGID BODY REFINEMENT REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM REMARK 3 R VALUE (WORKING + TEST SET) : 0.200 REMARK 3 R VALUE (WORKING SET) : 0.198 REMARK 3 FREE R VALUE : 0.248 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.000 REMARK 3 FREE R VALUE TEST SET COUNT : 520 REMARK 3 s¡ REMARK 2 REMARK 2 RESOLUTION. 1.05 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : SHELXL-97 REMARK 3 AUTHORS : G.M.SHELDRICK REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.05 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 20.00 REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 REMARK 3 COMPLETENESS FOR RANGE (%) : 90.4 REMARK 3 CROSS-VALIDATION METHOD : FREE R REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT (NO CUTOFF). REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : 0.140 REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : 0.140 REMARK 3 FREE R VALUE (NO CUTOFF) : 0.166 REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : 5.400 REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : 698 REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : 13042 REMARK 3 REMARK 3 FIT/AGREEMENT OF MODEL FOR DATA WITH F>4SIG(F). REMARK 3 R VALUE (WORKING + TEST SET, F>4SIG(F)) : 0.131 REMARK 3 R VALUE (WORKING SET, F>4SIG(F)) : 0.131 REMARK 3 FREE R VALUE (F>4SIG(F)) : 0.158 REMARK 3 FREE R VALUE TEST SET SIZE (%, F>4SIG(F)) : 5.300 REMARK 3 FREE R VALUE TEST SET COUNT (F>4SIG(F)) : 502 REMARK 3 TOTAL NUMBER OF REFLECTIONS (F>4SIG(F)) : 9454 REMARK 3 cC sDtjdtjƒddƒ}t|jdƒs6t‚t|jdƒsNt‚t|j dƒsft‚t|j dƒs~t‚t|j dƒs–t‚t|j dƒs®t‚tjdt jƒddƒ}t|jdƒsät‚t|jd ƒsüt‚t|j d ƒst‚t|j d ƒs,t‚t|j d ƒsDt‚t|j d ƒs\t‚tjdtjƒddƒ}t|jd ƒs’t‚t|jdƒsªt‚t|j dƒsÂt‚t|j dƒsÚt‚t|j dƒsòt‚t|j d ƒs t‚tjdtjƒddƒ}t|jd ƒs@t‚dS(Ntremark_2_and_3_recordst file_namegÙÎ÷SãÅ?g}?5^ºIÌ?gš™™™™™@gÀX@g@gòÒMbXÉ?gX9´Èv¾Ï?gÍÌÌÌÌÌø?g2@ggìQ¸…ëÁ?gsh‘í|?Å?gÍÌÌÌÌÌð?g4@t file_lines(Rtget_r_rfree_sigmat example_cnst splitlinestNoneRtr_worktAssertionErrortr_freethightlowt resolutiontsigmatexample_refmact example_shelxtextract(tresult((s^/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/iotbx/pdb/tst_extract_rfactors_resolutions_sigma.pytrun`s6    t__main__tOKN( t __future__Rt iotbx.pdbRtlibtbx.test_utilsRRRRRt__name__(((s^/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/py2/iotbx/pdb/tst_extract_rfactors_resolutions_sigma.pyts "