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<font face="Arial">Hi,<br>
<br>
difficult to say why it doesn't work. Generally as mentioned
already automatic model buildíng will most likely fail at this
resolution. However why do you think your sites are wrong?
Ta-cluster are regular compounds and the sites should fit with
the geometry of the cluster at least. <br>
Anyway, molecular replacement using anomalous differences and the
cluster as search model might work in that case as well, if direct
experimental phasing fails. <br>
<br>
Cheers<br>
<br>
Christian<br>
<br>
</font><br>
<div class="moz-cite-prefix">Am 21.10.2015 um 05:19 schrieb Shun
Liu:<br>
</div>
<blockquote
cite="mid:7339918627196395.WA.sliu.xtalgmail.com@www.jiscmail.ac.uk"
type="cite">
<pre wrap="">Dear CCP4 colleagues,
We are working on a Ta6Br14 cluster-SAD dataset (4.3 angstroms) with lattice-translocation disorder (with a total Rmerge of 0.16). Both SHELXC and Xtriage gave the similar positive result about the anomalous signal (See below).
-------------------------------------------------------------------------------------------------
Resl. Inf. 9.58 7.61 6.65 6.04 5.61 5.27 5.01 4.79 4.61 4.45 4.31
N(data) 1427 1410 1410 1409 1385 1452 1367 1399 1367 1395 1385
<I/sig> 76.3 52.1 26.7 13.7 8.7 6.1 5.1 5.0 3.9 2.7 1.8
%Complete 98.8 99.9 100.0 99.9 100.0 100.0 100.0 99.9 99.7 99.6 95.8
<d"/sig> 11.67 9.67 6.12 3.73 2.50 1.59 1.21 0.99 0.84 0.79 0.68
------------------------------------------------------------------------------------------------
unused: - 49.7669 [ 0/29 ]
bin 1: 49.7669 - 9.2629 [3086/3100] 0.8212
bin 2: 9.2629 - 7.3599 [3031/3031] 0.7689
bin 3: 7.3599 - 6.4318 [3073/3073] 0.5380
bin 4: 6.4318 - 5.8447 [3071/3075] 0.2933
bin 5: 5.8447 - 5.4263 [3054/3054] 0.1230
bin 6: 5.4263 - 5.1067 [3070/3071] 0.0363
bin 7: 5.1067 - 4.8512 [3038/3039] 0.0126
bin 8: 4.8512 - 4.6402 [3028/3048] 0.0074
bin 9: 4.6402 - 4.4617 [2955/3037] 0.0021
bin 10: 4.4617 - 4.3078 [2730/3059] 0.0000
unused: 4.3078 - [ 0/0 ]
--------------------------------------------------------------------------------------------------
The Tantalum sites and the initial map seem ambiguous, with which automatic model-building failed.
I am wondering whether the lattice-translocation disorder of the dataset impacts the reliability of the anomalous signal, tantalum sites and the initial map. If it does, how can we decrease its impact? If it doesn't, is it possible to find the accurate Ta sites and generate an interpretable map suitable for model-building with this dataset? (After all, it has been reported that Ta sites can be found at 6A resolution.)
Any suggestion and comment will be highly appreciated!
Best,
Shun
</pre>
</blockquote>
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