Crystal Diffraction Prediction and Partiality estimation using Gaussian basis functions

Dataset · Wed Feb 22 23:00:00 EST 2023

DOI:https://doi.org/10.11577/1958707· OSTI ID:1958707

Brehm, Wolfgang ^[1]

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1. CXIDB

A small dataset with good data quality, useful as a benchmark. There exists a two-fold indexing ambiguity, so when processing with CrystFEL you will need to do: ambigator -o disambiguated.stream -y m-3 -w m-3m -j 72 ambiguous.stream Please check the README file for more information about the dataset. ----- Begin unit cell ----- CrystFEL unit cell file version 1.0 lattice_type = cubic centering = I a = 103.40 A b = 103.40 A c = 103.40 A al = 90.00 deg be = 90.00 deg ga = 90.00 deg ; Please note: this is the target unit cell. ; The actual unit cells produced by indexing depend on many other factors. ----- End unit cell -----

• Research Organization: Coherent X-ray Imaging Data Bank (Lawrence Berkeley National Laboratory); CFEL, Hamburg University
• Sponsoring Organization: CFEL, Hamburg University
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1958707
• Report Number(s): CXIDB ID 203
• Country of Publication: United States
• Language: English

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