Re: [ccp4bb] refmac low resolution REMARK
Hi Bernhard So what's new? See http://ccp4bb.blogspot.com/2011/11/pdb-header-info-wrong.html (17-Nov-11). Cheers -- Ian On 2 January 2012 06:58, Bernhard Rupp (Hofkristallrat a.D.) hofkristall...@gmail.com wrote: Dear Developers, it seems to me that at least Refmac 5.6.0117 does not report the actual lowest resolution used in refinement, but instead the lowest resolution of the hkl index range generated by the default cif import script instead. REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.99 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 38.63 --- The data go only to 28.66 A according to mtzdump as well as xprep as far as I can tell, cif2mtz does it right and reports * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 33.1300 57.2300 38.6500 90. 91.9400 90. * Resolution Range : 0.00122 0.25305 ( 28.660 - 1.988 A ) - then the script calls unique which pads the reflections up * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 33.1300 57.2300 38.6500 90. 91.9400 90. * Resolution Range : 0.00067 0.25302 ( 38.628 - 1.988 A ) - which then propagates to CAD and FREEFLAG into the MTZ header where it is picked up by refmac. OVERALL FILE STATISTICS for resolution range 0.001 - 0.253 === Col Sort Min Max Num % Mean Mean Resolution Type Column num order Missing complete abs. Low High label 1 ASC -16 16 0 100.00 0.1 6.3 38.63 1.99 H H 2 NONE 0 28 0 100.00 10.5 10.5 38.63 1.99 H K 3 NONE 0 19 0 100.00 7.3 7.3 38.63 1.99 H L 4 NONE 0.0 9.0 0 100.00 4.50 4.50 38.63 1.99 I FREE 5 NONE 7.7 707.8 361 96.40 102.76 102.76 28.66 1.99 F FP - this is the right number! 6 NONE 1.6 37.3 361 96.40 8.84 8.84 28.66 1.99 Q SIGFP I have noticed that other PDB/sf file sets (not mine) seem to be affected as well. Best regards, BR - Bernhard Rupp 001 (925) 209-7429 +43 (676) 571-0536 b...@ruppweb.org hofkristall...@gmail.com http://www.ruppweb.org/ - No animals were hurt or killed during the production of this email. -
Re: [ccp4bb] refmac low resolution REMARK
So what's new? Alzheimer's and late night senile dementia :-) BR PS: nice site! -Original Message- From: Ian Tickle [mailto:ianj...@gmail.com] Sent: Monday, January 02, 2012 4:34 AM To: b...@hofkristallamt.org Cc: CCP4BB@jiscmail.ac.uk Subject: Re: [ccp4bb] refmac low resolution REMARK Hi Bernhard So what's new? See http://ccp4bb.blogspot.com/2011/11/pdb-header-info-wrong.html (17-Nov-11). Cheers -- Ian
[ccp4bb] refmac low resolution REMARK
Dear Developers, it seems to me that at least Refmac 5.6.0117 does not report the actual lowest resolution used in refinement, but instead the lowest resolution of the hkl index range generated by the default cif import script instead. REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.99 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 38.63 --- The data go only to 28.66 A according to mtzdump as well as xprep as far as I can tell, cif2mtz does it right and reports * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 33.1300 57.2300 38.6500 90. 91.9400 90. * Resolution Range : 0.001220.25305 ( 28.660 - 1.988 A ) - then the script calls unique which pads the reflections up * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 33.1300 57.2300 38.6500 90. 91.9400 90. * Resolution Range : 0.000670.25302 ( 38.628 - 1.988 A ) - which then propagates to CAD and FREEFLAG into the MTZ header where it is picked up by refmac. OVERALL FILE STATISTICS for resolution range 0.001 - 0.253 === Col SortMinMaxNum % Mean Mean Resolution Type Column num order Missing complete abs. LowHigh label 1 ASC-16 16 0 100.00 0.1 6.3 38.63 1.99 H H 2 NONE 0 28 0 100.00 10.5 10.5 38.63 1.99 H K 3 NONE 0 19 0 100.00 7.3 7.3 38.63 1.99 H L 4 NONE0.0 9.0 0 100.00 4.50 4.50 38.63 1.99 I FREE 5 NONE7.7 707.8 361 96.40 102.76 102.76 28.66 1.99 F FP - this is the right number! 6 NONE1.637.3 361 96.40 8.84 8.84 28.66 1.99 Q SIGFP I have noticed that other PDB/sf file sets (not mine) seem to be affected as well. Best regards, BR - Bernhard Rupp 001 (925) 209-7429 +43 (676) 571-0536 b...@ruppweb.org hofkristall...@gmail.com http://www.ruppweb.org/ - No animals were hurt or killed during the production of this email. -
