I believe that solve acknowledges the 'LABIN' keyword, so you should be
able to use an mtz-file with whatever additional labels.
Tim
--
Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
GPG Key ID = A46BEE1A
On Wed, 7 Mar 2007, Santarsiero, Bernard D. wrote:
OK, thanks to everyone.
The MTZ file can be used, but without the IMEAN and SIGIMEAN entries
included. I could have tried that too.
The SHELX unmerged file option works as well.
Thanks again.
Bernie
On Wed, March 7, 2007 9:58 am, Eleanor Dodson wrote:
But SOLVE will read an mtz file?
I dont think you need to do this..
Eleanor
Santarsiero, Bernard D. wrote:
Not purely a ccp4 question, but an MTZ file is involved, so stick with
me.
I've collected a SAD data set, and processed with XDS. I can use XDSCONV
to generate an MTZ, SHELX, and CNS file. I chose the MTZ file since it
keeps the intensities. SHELX does too (the F**2), but has separate lines
for (h,k,l) and (-h,-k,-l). The MTZ file has hkl,IMEAN, SIGIMEAN, I+,
SIGI+, I-, SIGI-.
I used mtzdump (or could use MTZVARIOUS) to convert this file to a
simple
ASCII file, and then extracted just the hkl, I+, SIGI+, I-, SIGI-. Since
CCP4 fills in all of the reflections in an ASU, I removed those
reflection
entries with SIGIMEAN = -999.0.
I have a file with has some entries with -999 (for the non-measured
value), especially those in the centric zones.
For SOLVE, does it identify entries with a value of -999 as a
placeholder,
or should I entirely removed those from the data file? I used the
options
PREMERGED
READFORMATTED
READ_INTENSITIES
in SOLVE. What if I measured I- but I+? That's why I left them all in.
Suggestions on what is best for the solve run? I'm concerned that it's
interpretting the -999 as a real measurement.
Bernie Santarsiero
