PDBCur (CCP4) should be able to generate the unit cell at once, which then should be translated to 3x3x3 "cube". All may be done within a single run of PDBCur, a simple keyword input is required. Same job is doable with PDBSet.
Eugene On 30 Jun 2011, at 15:36, Petr Leiman wrote: > Apologies for suggesting a non-CCP4 solution, but UCSF Chimera can do that > and more (interactively!): > Tools -> Higher Order Structure -> Unit cell > > Petr > > > > On Jun 30, 2011, at 2:52 PM, Hargreaves, David wrote: > >> >> Does anyone have a rigorous method (or script) for generating an extended >> lattice e.g 3x3x3 unit cells from any pdb file? >> Any help gratefully received, >> >> Dave >> >> David Hargreaves >> Associate Principal Scientist >> _____________________________________________________________________ >> AstraZeneca >> DECS, CP&SS >> Mereside, 50F49, Alderley Park, Cheshire, SK10 4TF >> Tel +44 (0)01625 518521 Fax +44 (0) 1625 232693 >> David.Hargreaves @astrazeneca.com >> >> Please consider the environment before printing this e-mail >> >> >> >> >> AstraZeneca UK Limited is a company incorporated in England and Wales with >> registered number: 03674842 and a registered office at 2 Kingdom Street, >> London, W2 6BD. >> >> >> Confidentiality Notice: This message is private and may contain >> confidential, proprietary and legally privileged information. If you have >> received this message in error, please notify us and remove it from your >> system and note that you must not copy, distribute or take any action in >> reliance on it. Any unauthorised use or disclosure of the contents of this >> message is not permitted and may be unlawful. >> >> >> Disclaimer: Email messages may be subject to delays, interception, >> non-delivery and unauthorised alterations. Therefore, information expressed >> in this message is not given or endorsed by AstraZeneca UK Limited unless >> otherwise notified by an authorised representative independent of this >> message. No contractual relationship is created by this message by any >> person unless specifically indicated by agreement in writing other than >> email. >> >> >> Monitoring: AstraZeneca UK Limited may monitor email traffic data and >> content for the purposes of the prevention and detection of crime, ensuring >> the security of our computer systems and checking compliance with our Code >> of Conduct and policies. >> >> >> >> >> >> >> >> >> >> >> >> >> >>
