2017 cxi merge tutorial

cxi.merge for the 2017 Berkeley Lab tutorial

This is an updated, worked example of data merging using cxi.merge. Previous documentation sets are here and here.

In this example, we are given integrated still-shot data collected by Danny Axford at Diamond, for P6 myoglobin, PDB code 5M3R.

• /net/dials/raid1/aaron/zurich0038/jr_006_batches/split_reintegrated/extracted # cctbx-style integration pickles
• /net/dials/raid1/aaron/zurich0038/jr_006_batches/sig_filter/split_reintegrated/extracted # same data, with per-image resolution cutoff during integration

Unix ls reveals 5031 *.pickle files in each directory.

Immediately there is a problem:

$ cxi.print_pickle /net/dials/raid1/aaron/zurich0038/jr_006_batches/sig_filter/split_reintegrated/extracted/*.pickle

...fails on image 0059 with a traceback; it looks like the file is corrupted.

So focus on the data without integration resolution cutoff:

$ cxi.print_pickle /net/dials/raid1/aaron/zurich0038/jr_006_batches/split_reintegrated/extracted/*.pickle

Some conclusions with the aid of grep:

• all integration pickles have space group P6 (good)
• distance and beam center is fixed throughout the integrated dataset
• Unit cells are variable but do seem to cluster around 91.4 91.4 45.9 90 90 120

phenix.fetch_pdb --mtz 5m3r

Merge command file:

#!/bin/csh -f

set effective_params = "d_min=DMIN \
data=/net/dials/raid1/aaron/zurich0038/jr_006_batches/split_reintegrated/extracted/*.pickle \
output.n_bins=10 \
pixel_size=0.11 \
backend=FS \
nproc=1 \
model=5m3r.pdb \
merge_anomalous=True \
plot_single_index_histograms=False \
scaling.algorithm=mark0 \
raw_data.sdfac_auto=False \
scaling.mtz_file=5m3r.mtz \
scaling.show_plots=False \
scaling.log_cutoff=None \
scaling.mtz_column_F=i-obs \
scaling.report_ML=True \
set_average_unit_cell=True \
rescale_with_average_cell=False \
significance_filter.apply=True \
significance_filter.min_ct=30 \
significance_filter.sigma=0.2 \
include_negatives=NEG \
postrefinement.enable=True \
postrefinement.algorithm=rs \
output.prefix=TAG"

set tag = p6m
set dmin = 2.5
set neg = True
set eff = `echo $effective_params|sed -e "s,FS,Flex,g"|sed -e "s,DMIN,$dmin,g"|sed -e "s,NEG,$neg,g"|sed -e "s,TAG,$tag,g"`

cxi.merge ${eff}
exit
cxi.xmerge ${eff}