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Aim

MR pipeline People involved: Alexei Vagin, Fei Long, James Faodi, Andrey Lebedev Fei will give more details tomorrow. Aim. Complete automation of molecular replacement Components: Database of structures Python script with protocols Programs (molrep, refmac etc). Procedure.

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Aim

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Presentation Transcript

  1. MR pipeline People involved: Alexei Vagin, Fei Long, James Faodi, Andrey LebedevFei will give more details tomorrow

  2. Aim Complete automation of molecular replacement Components: • Database of structures • Python script with protocols • Programs (molrep, refmac etc)

  3. Procedure Takes data and sequence, finds similar structures with their domain and multimeric organisations Uses various protocols to solve the structure: • Multimers • Single structure • Domains: If necessary iterate with refmac

  4. New things: Discuss • Finding small domains (or subunits) • Removal of atoms not in electron density while retaining structural integrity • Domains: manually checked • Core of domains useful for molecular replacement • Align while retaining structural integrity • Multimers: Set of instructions to generate multimers from single subunits

  5. Release time Approximately end of May 2006

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