Report on BUSTER refinement run in directory ./1pmq_09_final1

N.B. initial structure has some really bad geometry restraint violations 
     logs/screen_initial.txt
     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%
LLGwork
(cumulative Log-Likelihood Gain, working set)		 0 0.1049
LLGfree
(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

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_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