Report on BUSTER refinement run in directory ./1pmq_07_rebuild2

Refinement vital statistics
initial final
Ncycles big 0 3
Ncycles small 0 161
X-ray weight 5.31 5.82
Rwork 0.2218 0.2027
Rfree 0.2362 0.2298
100*(Rfree-Rwork) 1.4% 2.7%
(cumulative Log-Likelihood Gain, working set)
0 0.1199
(cumulative Log-Likelihood Gain, free set)
0 -0.0413
RMS bond in Å 0.0094 0.0097
RMS angle in degrees 1.00 1.01
High resolution limit in Å 2.10 2.10
Low resolution limit in Å 16.94 16.94
Number of waters 60 60
help? see BUSTER wiki Refinement vital statistics

Graph of R/Rfree against cycle of refinement


reciprocal space correlation coefficient plots
mtv svg agr png pdf
mtv svg agr png pdf
help? see BUSTER wiki interpreting reciprocal-space CC plots

Run conditions
refine command /mnt/public/xtal/Server-nightly-beta-consortium-linux64/autoBUSTER/bin/linux64/refine -p 1pmq_06_rebuild1-coot-4.pdb -m dataAnsisotropyServer.mtz -l 880_cation.grade.cif -Gelly 03_occupancy_refine.Gelly -M TLSbasic -nbig 3 -d /scratch/osmart/2014/11/./1pmq_07_rebuild2
BUSTER version, run at, by user 2.11.6, Sun Nov 9 20:42:24 GMT 2014, osmart
in directory /home/osmart/2014/11/1pmq_rerefine
nthreads, hostname, OS 6, hypatia, Ubuntu precise (12.04.4 LTS)
buster-report command /public/xtal/Server-nightly-beta-consortium-linux64/scripts/buster-report -d ./1pmq_07_rebuild2 -f
buster-report version, run at, by user 1.1.3 <July 23 2014>, Sun Nov 9 20:47:48 2014, osmart
buster-report run on refine directory /home/osmart/2014/11/1pmq_rerefine/1pmq_07_rebuild2
buster-report output directory /home/osmart/2014/11/1pmq_rerefine/1pmq_07_rebuild2-report
final pdb coordinates 1pmq_07_rebuild2.pdb
final mtzfile 1pmq_07_rebuild2.mtz
this report pdf version report.pdf
this report tsv version report.tsv
this report xml version report.xml
help? see BUSTER wiki Run conditions table
Main X-ray Ligand analysis Geometry details Refinement progress Real-space correlation coefficients MolProbity analysis