Report on BUSTER refinement run in directory ./1pmq_08_rebuild3


Refinement vital statistics
initial final
Ncycles big 0 3
Ncycles small 0 126
X-ray weight 5.82 5.88
Rwork 0.2185 0.1997
Rfree 0.2359 0.2256
100*(Rfree-Rwork) 1.7% 2.6%
LLGwork
(cumulative Log-Likelihood Gain, working set)
0 0.1206
LLGfree
(cumulative Log-Likelihood Gain, free set)
0 -0.0324
RMS bond in Å 0.0100 0.0099
RMS angle in degrees 1.02 1.00
High resolution limit in Å 2.10 2.10
Low resolution limit in Å 16.94 16.94
Number of waters 69 69
help? see BUSTER wiki Refinement vital statistics

Graph of R/Rfree against cycle of refinement

svg

reciprocal space correlation coefficient plots
start
svg
mtv svg agr png pdf
final
svg
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_07_rebuild2-coot-4_edit.pdb -m dataAnsisotropyServer.mtz -l 880_cation.grade.cif -Gelly 03_occupancy_refine.Gelly -M TLSbasic -nbig 3 -d /scratch/osmart/2014/11/./1pmq_08_rebuild3
BUSTER version, run at, by user 2.11.6, Mon Nov 10 10:21:33 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_08_rebuild3 -f
buster-report version, run at, by user 1.1.3 <July 23 2014>, Mon Nov 10 10:26:17 2014, osmart
buster-report run on refine directory /home/osmart/2014/11/1pmq_rerefine/1pmq_08_rebuild3
buster-report output directory /home/osmart/2014/11/1pmq_rerefine/1pmq_08_rebuild3-report
final pdb coordinates 1pmq_08_rebuild3.pdb
final mtzfile 1pmq_08_rebuild3.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