Report on BUSTER refinement run in directory ./1pmq_06_rebuild1

N.B. initial structure has some really bad geometry restraint violations
     WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
     WARNING:         1 bond lengths. Worst is    19.2 sigs     0.90 Angs A|47:C(GLN)=A|48:N(PHE)
     WARNING:         2 bond angles.  Worst is    12.2 sigs   103.25 degs A|47:O(GLN)=A|47:C(GLN)=A|48:N(PHE)
     WARNING:         1 idealD contacts. Worst     5.4 sigs     2.13 Angs A|47:O(GLN)=A|48:CA(PHE)

Refinement vital statistics
initial final
Ncycles big 0 3
Ncycles small 0 137
X-ray weight 5.80 5.31
Rwork 0.2175 0.2003
Rfree 0.2307 0.2270
100*(Rfree-Rwork) 1.3% 2.7%
(cumulative Log-Likelihood Gain, working set)
0 0.1007
(cumulative Log-Likelihood Gain, free set)
0 -0.0275
RMS bond in Å 0.0120 0.0091
RMS angle in degrees 1.08 0.99
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_05_dataAnsisotropyServer-edit111-coot-0-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_06_rebuild1
BUSTER version, run at, by user 2.11.6, Sun Nov 9 16:38:19 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_06_rebuild1 -f
buster-report version, run at, by user 1.1.3 <July 23 2014>, Sun Nov 9 16:43:33 2014, osmart
buster-report run on refine directory /home/osmart/2014/11/1pmq_rerefine/1pmq_06_rebuild1
buster-report output directory /home/osmart/2014/11/1pmq_rerefine/1pmq_06_rebuild1-report
final pdb coordinates 1pmq_06_rebuild1.pdb
final mtzfile 1pmq_06_rebuild1.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