<div dir="ltr">Sorry to bring up an old thread. While tidying up my model before deposition, I noticed that in eLBOW, the HEM restraint has a charge of 0 for the Fe atom. Shouldn't this be +2 or +3? Usually Fe atom gets reduced by X-ray anyway. Or does this only matter for those doing molecular dynamics?<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Mar 31, 2015 at 10:21 PM, Edward A. Berry <span dir="ltr"><<a href="mailto:BerryE@upstate.edu" target="_blank">BerryE@upstate.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
<br>
On 03/31/2015 02:12 PM, Pavel Afonine wrote:<br>
~~~~~~~~~~~~~~~~<span class=""><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
In fact, the C atom is covalently linked to the nearest Cys, so the<br>
HEM side chain should be 'moved' into the density and the green blob<br>
shouldn't be there.<br>
</blockquote>
<br>
Is this link defined anywhere in restraints used in refinement?<br>
<br>
Pavel<br>
</blockquote>
<br></span>
Here is an example of restraints for heme c.<br>
Values are from the high-resolution structure 1C75.<br>
Here residue 501 is the heme of course; and 37, 40, 41, and 160 are<br>
the C,C,H, and M in CxxCH---M heme c binding motif.<br>
I use HEC.cif for the heme parameters, but make sure the bond lengths<br>
in the vinyl groups are consistent with single bonds.<br>
<br>
geometry_restraints.edits {<br>
bond {<br>
action = *add delete change<br>
atom_selection_1 = chain D and resid 501 and name FE<br>
atom_selection_2 = chain D and resid 41 and name NE2<br>
symmetry_operation = None<br>
distance_ideal = 1.99<br>
sigma = 0.1<br>
slack = None<br>
}<br>
bond {<br>
action = *add delete change<br>
atom_selection_1 = chain D and resid 501 and name FE<br>
atom_selection_2 = chain D and resid 160 and name SD<br>
symmetry_operation = None<br>
distance_ideal = 2.33<br>
sigma = 0.1<br>
slack = None<br>
}<br>
bond {<br>
action = *add delete change<br>
atom_selection_1 = chain D and resname CYS and resid 37 and name SG<br>
atom_selection_2 = chain D and resname HEC and resid 501 and name CAB<br>
symmetry_operation = None<br>
distance_ideal = 1.815<br>
sigma = 0.1<br>
slack = None<br>
}<br>
bond {<br>
action = *add delete change<br>
atom_selection_1 = chain D and resname CYS and resid 40 and name SG<br>
atom_selection_2 = chain D and resname HEC and resid 501 and name CAC<br>
symmetry_operation = None<br>
distance_ideal = 1.815<br>
sigma = 0.1<br>
slack = None<br>
}<br>
<br>
<br>
<br>
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