Simulated-1g1c
This is an exercise, devised by James Holton, which deals with merging of datasets that were obtained in the presence of radiation damage.
The datasets are actually simulated using his program MLFSOM. There are 100 of them, and they are in random orientations wrt each other. Each dataset consists of 15 frames of 1 degree rotation. The first frame looks good (diffraction to 2 A), the last bad (10 A).
The goal of data processing is to obtain a good and complete dataset. In this case, it is tempting to think about the possibility of only using the first frame of each dataset. This has two advantages:
- the resolution is best
- the completeness should be adequate
- this could be a model for processing data from a X-ray Free Electron Laser (see the recent Nature paper at [1])
Preparation
We have to get some idea about possible spacegroups first. This means that one of the datasets needs to be processed. Let's choose "xtal100", the last one.
generate_XDS.INP "../../Illuin/microfocus/xtal100_1_0??.img"