Report on BUSTER refinement run in directory ./1pmq_04_ab_cation_two_alts

Refinement vital statistics
initial final
Ncycles big 0 3
Ncycles small 0 144
X-ray weight 4.00 4.90
Rwork 0.2192 0.2044
Rfree 0.2459 0.2337
100*(Rfree-Rwork) 2.7% 2.9%
(cumulative Log-Likelihood Gain, working set)
0 0.0846
(cumulative Log-Likelihood Gain, free set)
0 0.0176
RMS bond in Å 0.0094 0.0088
RMS angle in degrees 0.99 0.97
High resolution limit in Å 2.10 2.10
Low resolution limit in Å 16.94 16.94
Number of waters 54 54
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_03_cation880-twoalts_init.pdb -m 1pmq/1pmq.mtz -l 880_cation.grade.cif -Gelly 03_occupancy_refine.Gelly -M TLSbasic -nbig 3 -d /scratch/osmart/2014/11/./1pmq_04_ab_cation_two_alts
BUSTER version, run at, by user 2.11.6, Fri Nov 7 18:24:51 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_04_ab_cation_two_alts -f
buster-report version, run at, by user 1.1.3 <July 23 2014>, Fri Nov 7 18:31:09 2014, osmart
buster-report run on refine directory /home/osmart/2014/11/1pmq_rerefine/1pmq_04_ab_cation_two_alts
buster-report output directory /home/osmart/2014/11/1pmq_rerefine/1pmq_04_ab_cation_two_alts-report
final pdb coordinates 1pmq_04_ab_cation_two_alts.pdb
final mtzfile 1pmq_04_ab_cation_two_alts.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