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Hi Hasan,<br>
<br>
it sounds like you set up the refinement parameters such that you do
not refine B-factors at all. This is the only explanation I can come
up.<br>
<br>
Can you send some more details about the refinement you did:<br>
<br>
- did you use command line or GUI<br>
- send a parameter file<br>
etc...<br>
<br>
Pavel.<br>
<br>
On 1/11/11 8:55 AM, Hasan Demirci wrote:
<blockquote
cite="mid:AANLkTin1BknQVmYTuwkRSqx760vc=jRoYW9ULOyZbhWv@mail.gmail.com"
type="cite">Hi,<br>
I am trying to refine a structure with a bound ligand "PAR".<br>
Unfortunately, input b-factor of the ligand and output values are
matching exactly even tough I copied the ligand from a different
structure.<br>
I manually changed the occupancy of the ligand to see if it
changes the b-factor but again B-factor didn't change.<br>
Can someone help me to solve this issue?<br>
Below, I attached the first four lines of the pdb after occupancy
change.<br>
<br>
input<br>
"HETATM51786 C11 PAR V 1 140.982 67.469 10.830 1.00
58.13 C <br>
HETATM51787 O11 PAR V 1 140.549 68.782 10.389 1.00
58.13 O <br>
HETATM51788 C21 PAR V 1 139.714 66.811 11.362 1.00
58.13 C <br>
HETATM51789 N21 PAR V 1 138.632 66.819 10.352 1.00
58.13 N " <br>
<br>
output<br>
"HETATM51828 C11 PAR V 1 157.285 114.375 -64.249 0.80
58.13 C <br>
HETATM51829 O11 PAR V 1 157.335 115.251 -65.379 0.80
58.13 O <br>
HETATM51830 C21 PAR V 1 158.559 113.509 -64.364 0.80
58.13 C <br>
HETATM51831 N21 PAR V 1 159.738 114.342 -64.677 0.80
58.13 N" <br>
<br>
<br>
Thanks.<br>
<br>
-- <br>
Hasan DeMirci, Ph.D.<br>
Postdoctoral Fellow<br>
Department of Molecular Biology, Cellular Biology &
Biochemistry<br>
Brown University<br>
185 Meeting Street<br>
Providence, RI 02912<br>
<br>
(401) 863-3652 lab (SFH)<br>
(401) 863-6124 lab (ship st)<br>
(401) 226-7852 cell<br>
<br>
<a class="moz-txt-link-abbreviated" href="mailto:Hasan_DeMirci@Brown.edu">Hasan_DeMirci@Brown.edu</a><br>
<a moz-do-not-send="true" href="mailto:demircha99@gmail.com">demircha99@gmail.com</a><br>
</blockquote>
<br>
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