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Hi,<br>
<br>
- is there density for it?<br>
<br>
- can it be partially occupied (alternative conformations) ?<br>
<br>
- can it be Se?<br>
<br>
- if so, try resetting B-factor back to similar values of
surrounding atoms and refine occupancy just for that atom.<br>
<br>
If nothing helps please send me the data and model files and I will
have a look.<br>
<br>
Pavel.<br>
<br>
<blockquote
cite="mid:AC3F7A87-DBC1-48B4-B1AD-5405F6DF8C33@GMAIL.COM"
type="cite">
<div>Hi all,</div>
<div>I am refining a structure and have turned on TLS refinement.</div>
<div>Since I have done this, I see a weird behavior in some
sulphur atom's B factor, and their near atoms.</div>
<div>I paste below an example.</div>
<div>Has anybody else seen this? Looks like a bug...</div>
<div>Thanks a lot in advance,</div>
<div>ciao,</div>
<div>s</div>
<div><br>
</div>
<div><font class="Apple-style-span" face="'Courier New'">ATOM
655 N PHE A 82 66.343 -40.145 -6.536 1.00 25.85
N</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ANISOU
655 N PHE A 82 3247 3386 3190 162 103
157 N</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ATOM
656 CA PHE A 82 65.631 -38.890 -6.206 1.00 23.86
C</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ANISOU
656 CA PHE A 82 2967 3126 2971 192 102
153 C</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ATOM
657 C PHE A 82 64.134 -39.032 -6.460 1.00 27.82
C</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ANISOU
657 C PHE A 82 3494 3640 3436 176 116
173 C</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ATOM
658 O PHE A 82 63.709 -39.388 -7.568 1.00 46.67
O</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ANISOU
658 O PHE A 82 5852 6065 5815 251 147
222 O</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ATOM
659 CB PHE A 82 66.174 -37.668 -6.970 1.00 14.67
C</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ANISOU
659 CB PHE A 82 1831 1971 1772 176 119
175 C</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ATOM
660 CG PHE A 82 65.501 -36.397 -6.574 1.00 25.83
C</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ANISOU
660 CG PHE A 82 3217 3375 3223 210 117
169 C</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ATOM
661 CD1 PHE A 82 64.399 -35.932 -7.285 1.00 19.12
C</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ANISOU
661 CD1 PHE A 82 2363 2528 2371 221 125
179 C</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ATOM
662 CD2 PHE A 82 65.919 -35.707 -5.429 1.00 37.72
C</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ANISOU
662 CD2 PHE A 82 4725 4876 4732 206 117
168 C</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ATOM
663 CE1 PHE A 82 63.734 -34.784 -6.874 1.00 23.74
C</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ANISOU
663 CE1 PHE A 82 2979 3122 2919 200 145
205 C</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ATOM
664 CE2 PHE A 82 65.275 -34.544 -5.018 1.00 34.01
C</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ANISOU
664 CE2 PHE A 82 4257 4438 4226 262 171
240 C</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ATOM
665 CZ PHE A 82 64.176 -34.080 -5.744 1.00 33.79
C</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ANISOU
665 CZ PHE A 82 4254 4389 4196 197 145
203 C</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ATOM
666 N CYS A 83 63.337 -38.791 -5.425 1.00<b> 35.53</b>
N</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ANISOU
666 N CYS A 83 4471 4615 4413 176 117
175 N</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ATOM
667 CA CYS A 83 61.879 -38.960 -5.524 1.00<b> 55.90</b>
C</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ANISOU
667 CA CYS A 83 7050 7200 6991 181 121
181 C</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ATOM
668 C CYS A 83 61.332 -37.537 -5.259 1.00<b> 48.88</b>
C</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ANISOU
668 C CYS A 83 6132 6340 6100 265 163
240 C</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ATOM
669 O CYS A 83 61.949 -36.777 -4.512 1.00<b> 50.54</b>
O</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ANISOU
669 O CYS A 83 6344 6544 6313 262 165
239 O</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ATOM
670 CB CYS A 83 61.343 -40.122 -4.596 1.00<b> 2.87</b>
C</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ANISOU
670 CB CYS A 83 332 481 275 174 114
172 C</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ATOM
671 SG CYS A 83 61.739 -41.776 -5.153 1.00<b>212.79</b>
S</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ANISOU
671 SG CYS A 83 26919 27069 26861 166 105
162 S</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ATOM
672 N ASP A 84 60.251 -37.131 -5.925 1.00 46.73
N</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ANISOU
672 N ASP A 84 5887 6042 5827 199 138
202 N</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ATOM
673 CA ASP A 84 59.894 -35.684 -6.003 1.00 53.97
C</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ANISOU
673 CA ASP A 84 6774 6990 6743 291 187
268 C</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ATOM
674 C ASP A 84 59.468 -34.966 -4.713 1.00 54.16
C</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ANISOU
674 C ASP A 84 6797 6968 6812 239 140
198 C</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ATOM
675 O ASP A 84 59.898 -33.835 -4.448 1.00 54.40
O</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ANISOU
675 O ASP A 84 6861 7005 6804 211 158
221 O</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ATOM
676 CB ASP A 84 58.829 -35.479 -7.062 1.00 52.17
C</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ANISOU
676 CB ASP A 84 6574 6736 6511 218 157
225 C</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ATOM
677 CG ASP A 84 59.320 -35.845 -8.416 1.00 59.41
C</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ANISOU
677 CG ASP A 84 7456 7647 7469 252 143
207 C</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ATOM
678 OD1 ASP A 84 60.375 -35.284 -8.783 1.00 61.87
O</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ANISOU
678 OD1 ASP A 84 7770 7956 7782 252 144
207 O</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ATOM
679 OD2 ASP A 84 58.683 -36.697 -9.087 1.00 57.64
O</font></div>
<div><font class="Apple-style-span" face="'Courier New'">ANISOU
679 OD2 ASP A 84 7230 7428 7243 253 141
207 O</font></div>
<div><br>
</div>
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<font class="Apple-style-span" color="#0000ff">Sebastiano
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</font>Crystallography Unit</span></div>
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