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<p><em>Hello Nat,</em></p>
<p><em></em> </p>
<p><em>Thank you so much for your suggestion. I did run phenix refinement in nightly build phenix version with "</p>
<p><em>intra_chain = True " command. This time refinement worked but again in out put pdb no disulfide bond is estabilished between cys and BME. I provided .pdb, .mtz and .cif files as input. Well can you please suggest me how i can provide both BME and Cys-BME
(SS bond) restrains in .cif file? if that happens then i feel refinement should work. I am attaching my .cis file below please have a look and tell me if anything wrong with this?</em></p>
<p> </p>
<p>BME.cif</p>
<p> </p>
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<div dir="ltr"><font color="black" size="2" face="Tahoma"><span style="FONT-SIZE: 10pt" dir="ltr"># electronic Ligand Builder and Optimisation Workbench (eLBOW)<br>
# - a module of PHENIX version 1.8.1-1168 (Mon Sep 28 16:48:00 2012)<br>
# - file written: Sat Jan 26 17:25:31 2013<br>
#<br>
# Input file: Ref226_154-331-VLD2-BME.pdb<br>
# Random seed: 3628800<br>
# Residue: BME<br>
#<br>
data_comp_list<br>
loop_<br>
_chem_comp.id<br>
_chem_comp.three_letter_code<br>
_chem_comp.name<br>
_chem_comp.group<br>
_chem_comp.number_atoms_all<br>
_chem_comp.number_atoms_nh<br>
_chem_comp.desc_level<br>
BME BME 'Unknown ' ligand 10 4 .<br>
#<br>
data_comp_BME<br>
#<br>
loop_<br>
_chem_comp_atom.comp_id<br>
_chem_comp_atom.atom_id<br>
_chem_comp_atom.type_symbol<br>
_chem_comp_atom.type_energy<br>
_chem_comp_atom.partial_charge<br>
_chem_comp_atom.x<br>
_chem_comp_atom.y<br>
_chem_comp_atom.z<br>
BME S S S2 . -19.3229 -20.3986 17.2400<br>
BME H5 H H . -18.1988 -20.0550 17.0819<br>
BME C1 C CH2 . -19.3558 -21.8852 18.1928<br>
BME H3 H HCH2 . -18.8480 -21.7572 19.0093<br>
BME H4 H HCH2 . -18.9637 -22.6079 17.6781<br>
BME C C CH2 . -20.7668 -22.2261 18.5333<br>
BME H1 H HCH2 . -21.1200 -21.5643 19.1482<br>
BME H2 H HCH2 . -20.7965 -23.1021 18.9488<br>
BME O O OH1 . -21.5280 -22.2370 17.3822<br>
BME H H HOH1 . -22.3435 -22.5247 17.5704<br>
#<br>
loop_<br>
_chem_comp_bond.comp_id<br>
_chem_comp_bond.atom_id_1<br>
_chem_comp_bond.atom_id_2<br>
_chem_comp_bond.type<br>
_chem_comp_bond.value_dist<br>
_chem_comp_bond.value_dist_esd<br>
BME S H5 single 1.186 0.020<br>
BME S C1 single 1.766 0.020<br>
BME C1 H3 single 0.970 0.020<br>
BME C1 H4 single 0.970 0.020<br>
BME C1 C single 1.491 0.020<br>
BME C H1 single 0.970 0.020<br>
BME C H2 single 0.970 0.020<br>
BME C O single 1.380 0.020<br>
BME O H single 0.885 0.020<br>
#<br>
loop_<br>
_chem_comp_angle.comp_id<br>
_chem_comp_angle.atom_id_1<br>
_chem_comp_angle.atom_id_2<br>
_chem_comp_angle.atom_id_3<br>
_chem_comp_angle.value_angle<br>
_chem_comp_angle.value_angle_esd<br>
BME C1 S H5 109.48 3.000<br>
BME C C1 H4 109.47 3.000<br>
BME C C1 H3 109.47 3.000<br>
BME H4 C1 H3 109.47 3.000<br>
BME C C1 S 109.47 3.000<br>
BME H4 C1 S 109.47 3.000<br>
BME H3 C1 S 109.47 3.000<br>
BME O C H2 109.47 3.000<br>
BME O C H1 109.47 3.000<br>
BME H2 C H1 109.47 3.000<br>
BME O C C1 109.47 3.000<br>
BME H2 C C1 109.47 3.000<br>
BME H1 C C1 109.47 3.000<br>
BME H O C 109.48 3.000<br>
#<br>
loop_<br>
_chem_comp_tor.comp_id<br>
_chem_comp_tor.id<br>
_chem_comp_tor.atom_id_1<br>
_chem_comp_tor.atom_id_2<br>
_chem_comp_tor.atom_id_3<br>
_chem_comp_tor.atom_id_4<br>
_chem_comp_tor.value_angle<br>
_chem_comp_tor.value_angle_esd<br>
_chem_comp_tor.period<br>
BME Var_01 O C C1 S 52.25 30.0 3<br>
BME Var_02 H1 C C1 S -67.75 30.0 3<br>
BME Var_03 H2 C C1 S 172.25 30.0 3<br>
BME Var_04 O C C1 H3 172.25 30.0 3<br>
BME Var_05 O C C1 H4 -67.75 30.0 3<br>
#<br>
loop_<br>
_chem_link.id<br>
_chem_link.comp_id_1<br>
_chem_link.mod_id_1<br>
_chem_link.group_comp_1<br>
_chem_link.comp_id_2<br>
_chem_link.mod_id_2<br>
_chem_link.group_comp_2<br>
_chem_link.name<br>
CYS-BME CYS DEL-HG . BME DEL-HS . SS-bridge<br>
#<br>
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<p><em></em> </p>
<p><em></em> </p>
<p><em>Thanks</em></p>
<p><em></em> </p>
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