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.)
<[log in to unmask]> 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 90.0000 91.9400 90.0000
>
> * 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 90.0000 91.9400 90.0000
>
> * 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
> [log in to unmask]
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> http://www.ruppweb.org/
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