[sharp-discuss] SOLVE Scaled Data for SHARP
phubbard@post.its.mcw.edu
phubbard@post.its.mcw.edu
Tue, 24 Sep 2002 09:39:39 -0500 (CDT)
Hello,
I have managed to phase really well in SHARP using just SAD data (SOLVE did
a reasonable job), and I have managed to phase even better with SOLVE when I
combine in-house SAD data with synchrotron MAD data. I have a feeling I can
phase better still if I use SHARP with the MAD and SAD data; however, it
keeps getting lost during refinement. I scale the MAD data (3A) to the
in-house SAD data (2.4A) using FHSCAL. I then set up SHARP as the following:
C-1
X-1 (MAD DATA)
W-1
B-1
W-2
B-2
W-3
B-3
X-2 (SAD DATA)
W-1
B-1
Below is the output from SHARP (SAD, and MAD + SAD). Has someone ever tried
converting SOLVE scaled data into an MTZ file for SHARP? I would be grateful
of any other suggestions.
Thanks
AGS
SHARP SAD OUTPUT
**************** Cpd Cry Wvl Bat Parameter Old Shift
New SD
G-SITE-001 X 0.1734 0.0000 0.1733 0.0009
Y 0.1646 0.0000 0.1646 0.0005
Z 0.1359 0.0000 0.1359 0.0006
G-SITE-002 X 0.1781 0.0000 0.1782 0.0008
Y 0.1617 0.0000 0.1617 0.0004
Z 0.1633 0.0000 0.1632 0.0004
G-SITE-003 X 0.1410 0.0000 0.1410 0.0007
Y 0.1588 0.0000 0.1588 0.0003
Z 0.1482 0.0000 0.1482 0.0004
G-SITE-004 X 0.1706 0.0000 0.1705 0.0005
Y 0.1398 0.0000 0.1398 0.0004
Z 0.1477 0.0000 0.1477 0.0004
001__G-SITE-001 HAT_OCC 1.5764 -0.0045 1.5719 0.1081
HAT_B 67.9279 -0.1567 67.7713 7.2571
001__G-SITE-002 HAT_OCC 1.7385 -0.0023 1.7363 0.0901
HAT_B 46.0304 -0.1130 45.9174 3.9446
001__G-SITE-003 HAT_OCC 1.8967 -0.0012 1.8955 0.0901
HAT_B 51.5399 0.0029 51.5429 3.7114
001__G-SITE-004 HAT_OCC 1.5188 -0.0043 1.5145 0.0698
HAT_B 36.1583 -0.1484 36.0099 3.0819
001_001_001_001 NANO_BGLO 2.3259 -0.0319 2.2940 0.1815
NANO_CLOC 0.0180 0.0012 0.0191 0.0017
SHARP MAD + SAD OUTPUT
**********************
Cpd Cry Wvl Bat Parameter Old Shift New SD
G-SITE-001 X 0.1170 -0.0003 0.1167 0.0000
Y 0.1617 -0.0006 0.1611 0.0000
Z 0.1242 0.0009 0.1250 0.0000
G-SITE-002 X 0.1974 0.0015 0.1989 0.0000
Y 0.1684 -0.0014 0.1670 0.0000
Z 0.1630 0.0014 0.1644 0.0000
G-SITE-003 X 0.1457 0.0002 0.1459 0.0000
Y 0.1591 0.0000 0.1591 0.0000
Z 0.1530 -0.0001 0.1529 0.0000
G-SITE-004 X 0.1709 -0.0004 0.1705 0.0000
Y 0.1345 0.0002 0.1347 0.0000
Z 0.1532 0.0001 0.1532 0.0000
001__G-SITE-001 HAT_OCC -1.6699 -0.2202 -1.8902 0.0016
HAT_B 29.8155 -3.4500 26.3654 0.0267
001__G-SITE-002 HAT_OCC -0.7863 -0.2929 -1.0793 0.0020
001__G-SITE-003 HAT_OCC 4.9421 0.3785 5.3206 0.0028
HAT_B 28.6382 10.4000 39.0382 0.0712
001__G-SITE-004 HAT_OCC -8.3488 -0.4515 -8.8003 0.0037
HAT_B 19.7436 -18.5356 1.2079 0.1247
001_001_001_001 NANO_BGLO 1.1126 0.6653 1.7779 0.6784
| | NANO_CLOC 1.3834 0.6981 2.0816 0.0158
| \_002_001 SCAL_K 0.8505 0.0001 0.8505 0.0002
| | SCAL_B -0.3746 0.8976 0.5230 0.0168
| | NANO_CLOC 5.2297 3.6126 8.8423 0.0982
| \_003_001 SCAL_K 0.8096 -0.0140 0.7957 0.0004
| SCAL_B -2.5194 1.4793 -1.0402 0.0334
| NANO_CLOC 5.2742 2.4323 7.7064 0.0831
\__G-SITE-001 HAT_OCC 0.6377 0.0926 0.7303 0.0007
HAT_B 27.0277 11.5754 38.6032 0.0800
\__G-SITE-002 HAT_OCC -0.7205 -0.1108 -0.8313 0.0008
HAT_B 32.5326 29.3245 61.8572 0.1972
\__G-SITE-003 HAT_OCC 3.7357 -0.2510 3.4847 0.0018
HAT_B 30.9187 -6.8453 24.0734 0.0471
\__G-SITE-004 HAT_OCC 6.0389 -0.0121 6.0268 0.0016
HAT_B 29.6765 -6.4903 23.1862 0.0458
\_002_001_001 SCAL_K 0.7374 -0.0008 0.7366 0.0001
SCAL_B 2.0742 -0.9987 1.0756 0.0098
NISO_BGLO 0.0709 0.1067 0.1776 0.0007
NISO_CLOC 0.0009 -0.0009 0.0000 0.0000
NANO_CLOC 2.6589 0.5016 3.1606 0.0299