Hello,
reducing data with HKL package, I can't find the
postrefined unit cell parameters in the Scalepack
output.
My input is:
#! /bin/sh
scalepack << + >> sc_cell.log
default scale 1.0
number of zones 15
rejection probability 0.0005
@reject.dat
write rejection file 0.8
resolution 30 2.5
B restrain 0.5
ERROR SCALE FACTOR 1.66
profiles fitted
space GROUP P61
hkl matrix
1 0 0
0 1 0
0 0 1
OUTPUT FILE 'sc_cell.out'
[unit cell 63.14 63.14 83.08 90 90 120]
NUMBER OF ITERATIONS 20
Initial scale
1 1.0000 2 0.8970 3 0.9150 4 0.9005 5 0.8786
6 0.8689 7 0.8902 8 0.8627 9 0.8259 10 0.7518
11 0.7300 12 0.6964 13 0.6673 14 0.6155 15 0.5966
Initial B factor
1 0.00 2 0.32 3 1.16 4 1.94 5 2.61
6 3.07 7 3.49 8 3.71 9 3.95 10 4.04
11 4.35 12 4.53 13 4.83 14 5.17 15 5.39
postrefine 10
fit crystal a* c* 1 to 10
reference film 1
ignore overloads
add partials 1 to 15
[no merge include no partials]
FORMAT denzo_ip
FILe 1 p1_go_001.x
FILe 2 p1_go_002.x
FILe 3 p1_go_003.x
FILe 4 p1_go_004.x
FILe 5 p1_go_005.x
to 15
Thanks in advance if anyone can help.
Jan Dohnalek
Institute of Macromolecular
Chemistry, Prague,
Czech Rep.
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