Unfortunately, there currently are not flags in the file to indicate the
contents types. By convention X-ray is first.
On 2/24/25 11:17 AM, Hekstra, Doeke Romke wrote:
Hi,
Maybe a dumb question. When looking at some PDB entries based on joint
X-ray and neutron refinement (e.g., 5A93, 7UCR), we’re confused about
what is stored in the PDB-provided sfCIF files and/or how to tell the
neutron diffraction from X-ray diffraction data.
For example, for 5A93 I’d infer the sfCIF contains neutron data based
on the resolution limit, but I don’t recognize any flag telling me more.
Thank you,
Doeke
=====
Doeke Hekstra
Associate Professor of Molecular & Cellular Biology, and of Applied
Physics (SEAS),
Director of Undergraduate Studies, Chemical and Physical Biology
Center for Systems Biology, Harvard University
52 Oxford Street, NW311
Cambridge, MA 02138
Office: 617-496-4740
Admin: 617-495-5651 (Lin Song)
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