<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Hello BUSTER developers,<div class=""><br class=""></div><div class="">I found an issue when I used wwPDB validation service to validate BUSTER_model.cif. It identified duplicate data block SUC (ligand sucrose). One SUC restraints are with the grade2 version is 1.1.0a7 whereas the other SUC restraints is marked with grade2 version 1.1.0. I suppose, it is because I ran grade2 to calculate the restraints for SUC and I used the -l option to incorporate it for BUSTER refine. It is likely that BUSTER refine wrote both the SUC restraint block from its default restraints library (v 1.1.0a7) as well as the restraints I calculated separately (v 1.1.0). </div><div class=""><br class=""></div><div class="">I am not sure if it is appropriate to just remove the redundant restraints block for wwPDB validation, but it apparently bypassed this issue. Perhaps this is something can be fixed? </div><div class=""><br class=""></div><div class="">Best regards,</div><div class=""><br class=""></div><div class="">Wei-Chun</div><div class=""><br class=""></div><div class=""><div class="">
<div style="color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="orphans: auto; text-align: start; text-indent: 0px; widows: auto; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="orphans: auto; text-align: start; text-indent: 0px; widows: auto; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="orphans: auto; text-align: start; text-indent: 0px; widows: auto; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="orphans: auto; text-align: start; text-indent: 0px; widows: auto; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="orphans: auto; text-align: start; text-indent: 0px; widows: auto; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="background-color: rgb(255, 255, 255);" class=""><div style="color: rgb(136, 136, 136); font-family: 'Proxima Nova Soft'; font-size: 13px; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; margin: 0px;" class="">—</div><div style="color: rgb(136, 136, 136); font-family: 'Proxima Nova Soft'; font-size: 13px; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; margin: 0px; min-height: 15px;" class=""><br class=""></div><div style="color: rgb(136, 136, 136); font-family: 'Proxima Nova Soft'; font-size: 13px; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; margin: 0px;" class="">Dr. rer. nat. Wei-Chun Kao</div><div style="margin: 0px;" class=""><div style="margin: 0px;" class=""><font color="#888888" face="Proxima Nova Soft" size="2" class=""><a href="mailto:wei-chun.kao@biochemie.uni-freiburg.de" class="">wei-chun.kao@biochemie.uni-freiburg.de</a></font></div></div><div style="color: rgb(18, 85, 204); font-family: 'Proxima Nova Soft'; font-size: 13px; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; margin: 0px;" class=""><span style="color: rgb(136, 136, 136);" class="">TEL: <span style="color: rgb(18, 85, 204);" class=""><a href="tel:%2B49-761-203-5277" class="">+49-761-203-5277</a></span></span></div><div style="color: rgb(18, 85, 204); font-family: 'Proxima Nova Soft'; font-size: 13px; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; margin: 0px;" class=""><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px;" class=""><div style="color: rgb(18, 85, 204); font-family: 'Proxima Nova Soft'; font-size: 13px; margin: 0px;" class=""><span style="color: rgb(145, 145, 145); font-size: small;" class=""><a href="http://orcid.org/0000-0001-8687-6334" class="">orcid.org/0000-0001-8687-6334</a><span class="Apple-tab-span" style="white-space: pre;"> </span></span></div></div></div><div style="color: rgb(136, 136, 136); font-family: 'Proxima Nova Soft'; font-size: 13px; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; margin: 0px; min-height: 15px;" class=""><br class=""></div><div style="color: rgb(136, 136, 136); font-family: 'Proxima Nova Soft'; font-size: 13px; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; margin: 0px;" class="">Institute for Biochemistry and Molecular Biology</div><div style="color: rgb(136, 136, 136); font-family: 'Proxima Nova Soft'; font-size: 13px; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; margin: 0px;" class="">AG Carola Hunte</div><div style="color: rgb(136, 136, 136); font-family: 'Proxima Nova Soft'; font-size: 13px; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; margin: 0px;" class="">Albert-Ludwigs-Universitaet Freiburg</div><div style="color: rgb(136, 136, 136); font-family: 'Proxima Nova Soft'; font-size: 13px; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; margin: 0px;" class="">Stefan-Meier-Str. 17</div><div style="color: rgb(136, 136, 136); font-family: 'Proxima Nova Soft'; font-size: 13px; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; margin: 0px;" class="">D-79104 Freiburg im Breisgau</div><div style="color: rgb(136, 136, 136); font-family: 'Proxima Nova Soft'; font-size: 13px; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; margin: 0px;" class="">Germany</div></div></div></div></div></div></div></div></div></div>
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