Hello, please look here at line 585:https://github.com/cctbx/cctbx-playground/blob/master/cctbx/xray/structure.p... Cheers,o.

From: [email protected] To: [email protected] Date: Thu, 28 Jul 2016 09:57:05 +0000 Subject: [cctbxbb] Structure Factor for 000

Is it possible to get the structure_factors function to give the structure factor for the 000 reflection? I appreciate this might be a slightly odd question.

Gareth

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Hi Gareth, in case of macro-molecules you also need to account for bulk-solvent contribution, page 43: http://phenix-online.org/newsletter/CCN_2012_07.pdf which isn't included in that function of structure.py. This one (class f_000 in mmtbx) attempts to account for bulk-solvent as well. Pavel On 7/28/16 02:57, [email protected] wrote:

Is it possible to get the structure_factors function to give the structure factor for the 000 reflection? I appreciate this might be a slightly odd question.

Gareth