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
b...@ruppweb.org
hofkristall...@gmail.com
http://www.ruppweb.org/
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