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<title>autoSHARP [Sushi 3.4.0] run (Project derp5, User ula)</title>
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<H1><u>autoSHARP</u> run<BR>(Project derp5, User ula)<BR> [Sushi 3.4.0]</H1>
(start: Wed Dec 12 09:40:20 CET 2007)
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<PRE>
Copyright (C) 1999-2005 <b>Clemens Vonrhein</b> and the
Buster Development Group.
All rights reserved.
<u>Use of this program implies acceptance of conditions</u>
<u>given in the SHARP licence agreement.</u>
(please reload this document from time to time!)
<u><b>Please cite:</b></u>
Vonrhein, C, Blanc, E., Roversi, P and Bricogne,
G. (2005). Automated structure solution with autoSHARP. In
"Crystallographic Methods", S Doublie, Ed., Humana Press,
Totowa, NJ, submitted.
</PRE>
<b>Title : </b><u>running autoSHARP on MIR data using 1 derivative</u><BR><BR>
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<A NAME="SECTION1">
<H1>1. Preparation</H1></A>
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<A NAME="SECTION1.1">
<H3> 1.1 Checking supplied information</H3></A>
<A HREF="CHECKS/LISTautoSHARP.html">(details)</A>
<A HREF="/manual/autoSHARP3.html#checks" TARGET="ManualWindow" onClick="ManualWindow=window.open('/manual/autoSHARP3.html#checks','ManualWindow');ManualWindow.focus();return false;">(explanation)</A>
[<a href="#CCP4">2</a>, <a href="#MerrittXXXX">3</a>]
<small>(3 seconds)</small>
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<td> </td>
<td>
<b><FONT COLOR="#EE6600">2 warnings :</FONT></b>
<ul>
<li><a href="CHECKS/LISTautoSHARP.html#WarningNum1">CCP4 version unsupported</a>
<li><a href="CHECKS/LISTautoSHARP.html#WarningNum2">No f'/f'' values (derivative 1, der1, atom Hg) close to edge</a>
</ul>
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<td> </td>
<td>
<b><FONT COLOR="#000088">2 important notes (out of ~ 9) :</FONT></b>
<ul>
<li><a href="CHECKS/LISTautoSHARP.html#NoteNum1">Speed/Accuracy rate set to 5</a>
<li><a href="CHECKS/LISTautoSHARP.html#NoteNum4">113 amino acid residues in sequence</a>
</ul>
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<A NAME="SECTION1.2">
<H3> 1.2 Converting files</H3></A>
<A HREF="CONVERT/LISTautoSHARP.html">(details)</A>
<A HREF="/manual/autoSHARP3.html#convert" TARGET="ManualWindow" onClick="ManualWindow=window.open('/manual/autoSHARP3.html#convert','ManualWindow');ManualWindow.focus();return false;">(explanation)</A>
<small>(13 seconds)</small>
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<A NAME="SECTION1.3">
<H3> 1.3 Extracting additional information</H3></A>
<A HREF="GETINFO/LISTautoSHARP.html">(details)</A>
<A HREF="/manual/autoSHARP3.html#getinfo" TARGET="ManualWindow" onClick="ManualWindow=window.open('/manual/autoSHARP3.html#getinfo','ManualWindow');ManualWindow.focus();return false;">(explanation)</A>
[<a href="#Matthews1968">4</a>, <a href="#Kantardjieff2003">5</a>]
<small>(8 seconds)</small>
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<td> </td>
<td>
<b><FONT COLOR="#000088">2 important notes (out of ~ 20) :</FONT></b>
<ul>
<li><a href="GETINFO/LISTautoSHARP.html#NoteNum16">most likely 1 molecule and solvent fraction of 0.494</a>
<li><a href="GETINFO/LISTautoSHARP.html#NoteNum17">overall resolution = 26.73 3.00 Å</a>
</ul>
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<A NAME="SECTION2">
<H1>2. Using merged data</H1></A>
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<A NAME="SECTION2.1">
<H3> 2.1 Collecting and analysing all data</H3></A>
<A HREF="COLLECT/LISTautoSHARP.html">(details)</A>
<A HREF="/manual/autoSHARP3.html#collect" TARGET="ManualWindow" onClick="ManualWindow=window.open('/manual/autoSHARP3.html#collect','ManualWindow');ManualWindow.focus();return false;">(explanation)</A>
<small>(27 seconds)</small>
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<A NAME="SECTION2.2">
<H3> 2.2 Adding test set column</H3></A>
<A HREF="UNIQUEIFY/LISTautoSHARP.html">(details)</A>
<A HREF="/manual/autoSHARP3.html#uniqueify" TARGET="ManualWindow" onClick="ManualWindow=window.open('/manual/autoSHARP3.html#uniqueify','ManualWindow');ManualWindow.focus();return false;">(explanation)</A>
[<a href="#Bruenger1992">6</a>]
<small>(16 seconds)</small>
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<A NAME="SECTION3">
<H1>3. Using merged and scaled data</H1></A>
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<A NAME="SECTION3.1">
<H3> 3.1 Analysis of merged data</H3></A>
<A HREF="SCALEIT/LISTautoSHARP.html">(details)</A>
<A HREF="/manual/autoSHARP3.html#scaleit" TARGET="ManualWindow" onClick="ManualWindow=window.open('/manual/autoSHARP3.html#scaleit','ManualWindow');ManualWindow.focus();return false;">(explanation)</A>
<small>(28 seconds)</small>
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<td> </td>
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<b><FONT COLOR="#EE6600">2 warnings :</FONT></b>
<ul>
<li><a href="SCALEIT/LISTautoSHARP.html#WarningNum1">serious differences between datasets</a>
<li><a href="SCALEIT/LISTautoSHARP.html#WarningNum2">very high R-factor(s) in low-resolution bin (nat-der1)</a>
</ul>
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<td> </td>
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<A NAME="SECTION3.2">
<H3> 3.2 Additional analysis</H3></A>
<A HREF="ANALYSE/LISTautoSHARP.html">(details)</A>
<A HREF="/manual/autoSHARP3.html#analyse" TARGET="ManualWindow" onClick="ManualWindow=window.open('/manual/autoSHARP3.html#analyse','ManualWindow');ManualWindow.focus();return false;">(explanation)</A>
[<a href="#RossmannBlow1962">7</a>, <a href="#Epp1971">8</a>]
<small>(42 seconds)</small>
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<b><FONT COLOR="#EE6600">2 serious warnings (out of 4) :</FONT></b>
<ul>
<li><a href="ANALYSE/LISTautoSHARP.html#WarningNum1">unexpected large peak(s) in self-rotation (native dataset, nat)</a>
<li><a href="ANALYSE/LISTautoSHARP.html#WarningNum3">unexpected large peak(s) in self-rotation (derivative 1, der1)</a>
</ul>
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<td> </td>
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<A NAME="SECTION3.3">
<H3> 3.3 Finding sites</H3></A>
<A HREF="SHELX/LISTautoSHARP.html">(details)</A>
<A HREF="/manual/autoSHARP3.html#shelx" TARGET="ManualWindow" onClick="ManualWindow=window.open('/manual/autoSHARP3.html#shelx','ManualWindow');ManualWindow.focus();return false;">(explanation)</A>
[<a href="#Schneider2002">9</a>]
<small>(1 hour 50 minutes 22 seconds)</small>
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<td> </td>
<td>
<b><FONT COLOR="#000088">1 important note (out of ~ 19) :</FONT></b>
<ul>
<li><a href="SHELX/LISTautoSHARP.html#NoteNum19">trial 1 (derivative 1 SIRAS - 2 sites): CC(E) = 0.419</a>
</ul>
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<A NAME="SECTION4">
<H1>4. Using list of initial sites</H1></A>
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<A NAME="SECTION4.1">
<H3> 4.1 Create a SIN file</H3></A>
<A HREF="MKSIN/LISTautoSHARP.html">(details)</A>
<A HREF="/manual/autoSHARP3.html#mkSIN" TARGET="ManualWindow" onClick="ManualWindow=window.open('/manual/autoSHARP3.html#mkSIN','ManualWindow');ManualWindow.focus();return false;">(explanation)</A>
[<a href="#BricogneVonrheinFlensburgSchiltzPaciorek2003">10</a>, <a href="#Fortelle1997">11</a>]
<small>(2 seconds)</small>
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<A NAME="SECTION4.2">
<H3> 4.2 Run first round of SHARP</H3></A>
<A HREF="SHARP/LISTautoSHARP.html">(details)</A>
<A HREF="/manual/autoSHARP3.html#sharp" TARGET="ManualWindow" onClick="ManualWindow=window.open('/manual/autoSHARP3.html#sharp','ManualWindow');ManualWindow.focus();return false;">(explanation)</A>
[<a href="#Fortelle1997">11</a>, <a href="#BricogneVonrheinFlensburgSchiltzPaciorek2003">10</a>]
<small>(56 seconds)</small>
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<td>
<b><FONT COLOR="#000088">5 notes :</FONT></b>
<ul>
<li><a href="SHARP/LISTautoSHARP.html#NoteNum1">figure-of-merit [acentric/centric] = 0.13133/0.17559</a>
<li><a href="SHARP/LISTautoSHARP.html#NoteNum2">Compound 2 : phasing power ISO [acentric/centric] = 1.141/0.725</a>
<li><a href="SHARP/LISTautoSHARP.html#NoteNum3">Compound 2 : phasing power ANO = 1.242</a>
<li><a href="SHARP/LISTautoSHARP.html#NoteNum4">20 cycles</a>
<li><a href="SHARP/LISTautoSHARP.html#NoteNum5">results (maps) available</a>
</ul>
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<A NAME="SECTION4.3">
<H3> 4.3 Cycling between residual map interpretation and SHARP</H3></A>
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<A NAME="SECTION4.3.1">
<BR><B> 4.3.1 Automatic interpretation of residual maps</B></A>
<A HREF="RESID/LISTautoSHARP.html">(details)</A>
<A HREF="/manual/autoSHARP3.html#resid" TARGET="ManualWindow" onClick="ManualWindow=window.open('/manual/autoSHARP3.html#resid','ManualWindow');ManualWindow.focus();return false;">(explanation)</A>
<small>(5 seconds)</small>
<PRE>
<B><FONT COLOR="#CC00EE">ERROR </FONT></B> : (see <A
HREF="RESID/LISTautoSHARP.html">RESID/LISTautoSHARP.html</A>)
</PRE>
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<address><a href="http://www.globalphasing.com/">Buster Development Group</a></address>
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