Well - no commemnt on RFCORR but Amore does a simple self rotation from
the GUI.
SCripts generated are here - no TABFUN - no GENERATE step
I fear you may have uncovered a shameful secret - the example scripts
may need updating and correcton - much easier now to let the GUI do it
for you
Eleanor
*******************************************************************
/tmp/ccp4/leonard_406_2_com.tmp
*******************************************************************
title Run self rotation function for
sortfun -
resolution 15.0 -
3.0
labin FP=F_ana10 SIGFP=SIGF_ana10
## This script run with the command ##########
# amore HKLIN
/y/people/ccp4/projects/leonard/phil_ana10_sub2_p21-reinlk-h-small.mtz
HKLPCK0
/y/people/ccp4/projects/leonard/phil_ana10_sub2_p21-reinlk-h-small.hkl
################################################
*******************************************************************
/tmp/ccp4/leonard_406_3_com.tmp
*******************************************************************
title Run self rotation function for
rotfun
clmn crystal -
orth 1 -
resolution 15.0 3.0 -
sphere 20.0
clmn -
crystal -
resolution 15.0 3.0 -
sphere 20.0
rotate SELF -
pklim 0.2 -
npic 20
## This script run with the command ##########
# amore HKLPCK0
/y/people/ccp4/projects/leonard/phil_ana10_sub2_p21-reinlk-h-small.hkl
CLMN0
/y/people/ccp4/projects/leonard/phil_ana10_sub2_p21-reinlk-h-small_0.clmn
MAPOUT /tmp/ccp4/leonard_406_rot.map
################################################
Eleanor
A Hibbert wrote:
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Sorry about all these questions, but I have a few more:
1) For general self-education, I tried out the RFCORR/AMORE script in
the RFCORR documentation. From what I understand, the X-rotation
function shouldn't need a .tab file (from TABLING) as normalized SFs
from the model are already calculated (and a TABLING run isn't
included in the example). Furthermore, the GENERATE command isn't
executed. However, AMORE complains that I haven't included a .tab
file. Does anyone know why?
2) Do you think it's more sensitive doing a LOCKED ROTATION in AMORE,
then doing a translational search in PHASER, or doing everything in
PHASER and then running RFCORR?
P.S: The crystal is P2(1) [64.0600 79.1400 71.0660 90.0000
110.9270 90.0000], with 2 molecules per ASU, and the following
self-Patterson solution(s) (quickly run in MOLREP):
#Sol_RF 1 0.00 0.00 0.00 270.00 0.00 90.00
3212. 26.18
Sol_RF 2 70.90 0.00 180.00 0.00 141.81 180.00
1238. 10.09
#Sol_RF 3 146.27 0.00 180.00 180.00 67.46 0.00
433.6 3.53
#Sol_RF 4 48.18 0.00 180.00 0.00 96.36 180.00
376.4 3.07
#Sol_RF 5 85.47 0.00 180.00 0.00 170.94 180.00
331.5 2.70
#Sol_RF 6 86.29 80.98 180.00 80.98 172.57 99.02
317.3 2.59
#Sol_RF 7 157.51 0.00 19.50 260.98 7.43 80.98
317.3 2.59
#Sol_RF 8 0.00 -45.00 170.44 170.44 0.00 0.00
294.4 2.40
#Sol_RF 9 0.00 45.00 -170.44 189.56 0.00 0.00
294.4 2.40
#Sol_RF 10 72.70 10.28 180.00 10.28 145.41 169.72
291.4 2.38
Thanks for the comments.
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tel;work:+44 (0) 1904 328259
tel;fax:+44 (0) 1904 328266
tel;home:+44 (0) 1904 424449
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