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<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>This is a summary of my first ever autoSHARP attempt. </span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>I am working with a high redundancy and nearly 100% complete SAD data
set of a heavy metal derivative (2.6 A resolution). The number of sites is not
known but there are at least two sites as seen from the difference Patterson
maps. Both autoSHARP (RANTAN) and another program give at least 8
identical sites, including the two major ones I could interprete from the
Patterson. But the differences in the peak heights between two major sites and
others is huge. The first peak is 54 sigma, the second one is 10.5 sigma, and
others are between 5-6. The initial CC (test) for 1 peak (> 40 s) is 0.214
and final CC for 5 peaks (> 6 s) is 0.243. According to the manual,
this falls in “good” range. </span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> </span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>The FOM values in the first and second SHARP runs are 0.357/0.218
and 0.322/0.197 respectively and the corresponding overall phasing power is
1.925 and 1.65. In the second run an additional site is found but not added as
the number of sites exceeds what I asked for.</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> </span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>If I examine the log file, the phasing power after 3<sup>rd</sup> Big
Cycle drops below 1 around 3.6 A.</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> </span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>The best and inverted hand score are 0.3894 and 0.3150. The final score
is 1.8321 with the suggested solvent content.</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> </span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Finally, automatic building gives “9 chains with 44 residues: 0 docked
in sequence [R/Rfree 0.372/0.537] in 10 cycles”. </span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Map doesn’t look interpretable at all. </span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> </span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>My questions: With the numbers above, does this dataset look promising
for SAD phasing? Should I rerun SHARP searching for more sites and cut the
resolution to 3.6 A, then do phase modification and extension to 2. 6 A
resolution in DM? </span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> </span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Further, I have a low redundancy and incomplete native data set at 2.8
A. Would it help or hurt to include this to try SIRAS?</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> </span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Thanks in advance.</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><br>
Sundar</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> </span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> </span></font></p>
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