Report on BUSTER refinement run in directory ./1pmq_09_final1

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:        15 bond lengths. Worst is    15.5 sigs     0.86 Angs A|502:N3B=HNB1 (ANP)
     WARNING:         2 bond angles.  Worst is     6.1 sigs   141.16 degs A|371:C(PRO)=A|372:N(PRO)=A|372:CD(PRO)
     WARNING:         4 idealD contacts. Worst     9.6 sigs     1.52 Angs A|117:O(CYS)=A|373:CB(PRO)

Refinement vital statistics
initial final
Ncycles big 0 3
Ncycles small 0 136
X-ray weight 5.88 5.43
Rwork 0.2162 0.2005
Rfree 0.2357 0.2249
100*(Rfree-Rwork) 1.9% 2.4%
(cumulative Log-Likelihood Gain, working set)
0 0.1049
(cumulative Log-Likelihood Gain, free set)
0 -0.0222
RMS bond in Å 0.0114 0.0095
RMS angle in degrees 1.07 0.99
High resolution limit in Å 2.10 2.10
Low resolution limit in Å 16.94 16.94
Number of waters 67 67
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_08_rebuild3-coot-1_edit_hydrogenate_ANP_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_09_final1
BUSTER version, run at, by user 2.11.6, Mon Nov 10 13:05:34 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_09_final1 -f
buster-report version, run at, by user 1.1.3 <July 23 2014>, Mon Nov 10 13:10:37 2014, osmart
buster-report run on refine directory /home/osmart/2014/11/1pmq_rerefine/1pmq_09_final1
buster-report output directory /home/osmart/2014/11/1pmq_rerefine/1pmq_09_final1-report
final pdb coordinates 1pmq_09_final1.pdb
final mtzfile 1pmq_09_final1.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