README.md

xds_iter.py

Author:

Daniel Keedy

Summary:

Starts from a series of diffraction images and processes with XDS, iterating the final scaling step CORRECT step by adjusting high-resolution limit each time until thresholds on completeness, I/sigmaI, and CC1/2 (default or user-provided) in the highest-resolution bin are met.

For reference, CORRECT for a ~2.0 A PTP1B dataset with 150,000 unique reflections takes ~23 s.

Example usage:

python xds_iter.py --images "/path/to/images/mydata_1_00???.cbf" 

(Don't forget the quotes around the images argument!)
(Run without any arguments to see all options)

Conditions to run:

Software requirements:

* Python
* XDS
* generate_XDS.INP script
* Diffraction images with a consistent naming convention

Additional requirements: