Print

Print


Hi, currently Refmac writes the wrong info for the low resolution
cutoff, for example:

REMARK   3   PROGRAM     : REFMAC 5.6.0119
REMARK   3  DATA USED IN REFINEMENT.
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) :   1.00
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) :  84.35

In contrast Shel-X puts in:

REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 10.00

The mtzdump of the MTZ file shows:

   1 NONE   -83       0      0  100.00    -27.0     27.0  84.35   1.00   H  H
   2 NONE     0      97      0  100.00     54.9     54.9  84.35   1.00   H  K
   3 ASC      0      83      0  100.00     31.0     31.0  84.35   1.00   H  L
   4 NONE    0.0     1.0     0  100.00     0.95     0.95  84.35   1.00   I  FREE
   5 NONE    0.0  2071.8   435   99.82   125.22   125.22  10.00   1.00   F  FP
   6 NONE    0.9    90.0   435   99.82     2.73     2.73  10.00   1.00
  Q  SIGFP

So obviously what has happened is that the Free R flags have been
generated to the high resolution cutoff and the low-res reflections,
i.e. below 10 Ang only have HKL & FREE defined.  Somewhere along the
line (this is data from the PDB) the low-res F's were lost.  So IMO
one cannot claim that these data were "used" in refinement.  Getting
tthe low-res cutoff wrong has a big effect on the electron density
that one expects for a given resolution range!  It seems to me that it
would be preferable to omit information rather than risk putting in
the wrong value, at least then one would know to go find the info
somewhere else.

Cheers

-- Ian