[phenixbb] Restraints generation for TaBr

[Anshul Bhardwaj]

Hello Rebecca,
I was able to generate restraints for hexatantalum dodecabromide (TBR) on older PHENIX version 1.7.3-928. Attached is the .cif file.
Nonetheless, I agree phenix.elbow run for ligand TBR in latest PHENIX version 1.8.4-1496 fails with error on linux (Ubuntu 12.04 64bit);
PHENIX error: "eLBOW not suitable for metal clusters"

Anshul

Anshul Bhardwaj, Ph.D.
Faculty, Department of Biochemistry and Molecular Biology
Manager, Kimmel Cancer Center X-ray Crystallography and Molecular Interactions
Thomas Jefferson University
233 South 10th Street, BLSB suite 822
Philadelphia, PA 19107
Tel: (215) 503-4587
anshul.bhardwaj at jefferson.edu
http://www.jefferson.edu/jmc/departments/biochemistry/faculty-staff/faculty/bhardwaj.html
http://www.kimmelcancercenter.org/kcc/kccnew/research/resources/xray/index.htm
________________________________
From: phenixbb-bounces at phenix-online.org [phenixbb-bounces at phenix-online.org] on behalf of Rebecca Oot [ootr at upstate.edu]
Sent: Monday, November 04, 2013 10:18 PM
To: phenixbb at phenix-online.org
Subject: [phenixbb] Restraints generation for TaBr

Hello all,

I am trying to create a restraints file for hexatantlum dodecabromide (TaBr or TBR) and using Elbow, I get an error message saying that the program does not deal with heavy atom clusters. Does anyone have any advice on which program would be suitable to use?

Thanks very much in advance

Rebecca

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