1RQW: Difference between revisions

1RQW (view source)

Revision as of 11:19, 2 May 2008

253 bytes added , 2 May 2008

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Kay

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 === automatic structure solution using Auto-Rickshaw (http://www.embl-hamburg.de/Auto-Rickshaw/) ===
-This uses Santosh Panjikar's script DPS2AR.csh:
+This uses Santosh Panjikar's script DPS2AR.csh version XX:
   DPS2AR.csh datafile1 thau-peak-I.mtz keeps world ver completeversion nres 207 nsm 20 masu 1 meth SAD SG P41212 \
              email kay.diederichs@uni-konstanz.de sequencefile 1rqw.seq
@@ Line 65: / Line 65: @@
   FSYVLDKPTT VTCPGSSNYR VTFCPTA
-The result of this is a model that only lacks residues 1, 82, 83, 207, and which has a "core RMS" (from coot's SSM superpose) of 0.14 Å against 1rqw (which is a 1.05 Å structure).
+The result of this (see logfile at http://webapps.embl-hamburg.de/lresult/421317/LOG/viewlog/result.html) is a model that only lacks residues 1, 82, 83, 207, and which has a "core RMS" (from coot's SSM superpose) of 0.14 Å against 1rqw (which is a 1.05 Å structure).
 It couldn't be simpler than that. Thanks, Santosh!
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 === automatic structure solution using Auto-Rickshaw (http://www.embl-hamburg.de/Auto-Rickshaw/) ===
-In the same way as with the peak data, Auto-Rickshaw was started. The structure could be solved but the process was laborious - take a look at the [[1rqw_arp_warp_log|Arp/Warp logfile]]! The final model lacks residues 1, 85, 205, 206, 207 and the "core RMS" of SSM superpose, against 1rqw, is 0.15 Å (better than I would expect).
+In the same way as with the peak data, Auto-Rickshaw was started. Please see the Auto-Rickshaw logfile at http://webapps.embl-hamburg.de/lresult/542521/LOG/viewlog/result.html (it will be kept on the server).
-It should be noted that the structure can ''not'' be solved when searching for 15 or 28 sites - rather, 20 appears to be the magic number.
+The structure could be solved but Arp/Warp had a difficult start - take a look at the [[1rqw_arp_warp_log|Arp/Warp logfile]]! The final model lacks residues 1, 85, 205, 206, 207 and the "core RMS" of SSM superpose, against 1rqw, is 0.15 Å (better than I would expect).
+It should also be noted that the structure can ''not'' be solved when searching for 15 or 28 sites - rather, 20 appears to be the magic number.
 Once again, great job, Santosh (and of course those people who wrote the programs that Auto-Rickshaw uses)!