Report on BUSTER refinement run in directory 1pmq_03_short

anisotropic ratio greater than 1; generally this implies serious data problems

Refinement vital statistics
initial final
Ncycles big 0 2
Ncycles small 0 21
X-ray weight n/a 4.55
Rwork 0.2213 0.2170
Rfree 0.2438 0.2444
100*(Rfree-Rwork) 2.2% 2.7%
(cumulative Log-Likelihood Gain, working set)
0 0.0114
(cumulative Log-Likelihood Gain, free set)
0 -0.0156
RMS bond in Å 0.0095 0.0088
RMS angle in degrees 0.99 0.98
High resolution limit in Å n/a 2.10
Low resolution limit in Å n/a 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/scratch_fs1/osmart/autobuster/Server/autoBUSTER/bin/linux64/refine -p -m 1pmq/1pmq.mtz -d 1pmq_03_short -l 880.grade_PDB_ligand.cif -M ShortRunVoid -report
BUSTER version, run at, by user 2.13.0, Mon Jun 16 15:52:09 BST 2014, osmart
in directory /home/osmart/2014/06/erice_workshop/1pmq_tutorial
nthreads, hostname, OS 6, hypatia, Ubuntu precise (12.04.4 LTS)
buster-report command /home/osmart/autobuster/Server/scripts/buster-report -d 1pmq_03_short -dr
buster-report version, run at, by user 1.1.4 <July 25 2015>, Sat Jul 25 18:59:29 2015, osmart
buster-report run on refine directory /home/osmart/2014/06/erice_workshop/1pmq_tutorial/1pmq_03_short
buster-report output directory /home/osmart/2014/06/erice_workshop/1pmq_tutorial/
final pdb coordinates
final mtzfile
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