John Bruning wrote:
Hi,
I am trying to take my mtz file and convert it to a shelx reflection
file that has the same R free flags. I am using ccp4i convert from
mtz export. Is this possible? If so how? It doesn't seem to be
working for me, the file is created but has no R free flags at all.
Thanks,
John Bruning
Well it works for me..
GUI - select SHELX output
Command script
******************************************************************
/tmp/ccp4/testing_596_1_com.tmp
*******************************************************************
OUTPUT SHELX
labin FP=FOBS SIGFP=SIGMA FREE=FreeR_flag
end
## This script run with the command ##########
# mtz2various HKLIN /y/people/ccp4/projects/testing/refmac1.mtz HKLOUT
/y/people/ccp4/projects/testing/refmac1.hkl
################################################
Here is the output refmac.hkl
Now you will need to strip off the first 5 lines and move them to
refmac.ins with the appropriate extra bits
and maybe edit all the words FREE to blank - not sure how fussy SHELX?
is now ..
This was acceptable input to SHELXS
Eleanor
TITLE SHELX format from MTZ2VARIOUS
CELL 1.54178 115.81 71.15 114.61 90.00 92.46 90.00
ZERR 1.00 0.001 0.001 0.001 0.00 0.00 0.00
LATT -7
SYMM -X, Y,
-Z
HKLF 3
-47 1 1 318.05 67.08 1
-47 1 2 647.85 78.95 1
-47 1 3 332.63 114.52 1
-47 1 4 505.69 40.63 1
-47 1 5 364.11 40.75 1
-47 1 6 491.52 38.92 1
-47 1 9 455.46 85.70 1
-47 1 10 492.66 34.04 1
-47 1 11 393.25 37.01 1
-47 3 1 403.23 76.17 1
-47 3 3 238.18 78.07 1
-47 3 4 479.58 103.56 1
-47 3 6 354.15 54.82 1
-47 3 8 660.42 17.58 1
-47 3 9 480.99 46.52 1
-47 5 2 215.16 75.91 1
-47 5 7 408.94 48.12 1
-46 0 5 819.25 28.34 1
-46 0 9 311.85 60.90 1
-46 0 10 113.99 71.03 1
-46 0 11 595.18 27.81 1
-46 2 1 471.17 30.73 1
-46 2 2 553.81 84.45 1
-46 2 3 406.82 40.73 1
-46 2 4 255.03 75.21 1
-46 2 5 530.06 23.14 1
-46 2 6 236.90 71.29 1
-46 2 8 193.01 73.32 1
-46 2 9 567.80 60.65 1
-46 2 11 585.40 61.43 1
-46 2 12 452.78 44.59 1
-46 2 13 396.27 33.70 1
-46 2 14 380.30 40.30 -1 FREE
-46 4 4 518.10 47.05 -1 FREE
-46 4 6 234.22 78.68 1
-46 4 10 608.79 32.08 1
-46 4 11 462.52 23.25 1
-46 4 12 536.93 107.57 1
-46 4 13 690.09 22.90 1
-46 6 3 406.82 140.29 1
begin:vcard
fn:Eleanor Dodson
n:Dodson;Eleanor
email;internet:[EMAIL PROTECTED]
tel;work:+44 (0) 1904 328259
tel;fax:+44 (0) 1904 328266
tel;home:+44 (0) 1904 424449
version:2.1
end:vcard
