Report on BUSTER refinement run in directory 01_refine

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:      2052 bond lengths. Worst is    27.3 sigs     1.61 Angs A|501:C17=C16 (468)
     WARNING:        18 bond angles.  Worst is    17.3 sigs    99.37 degs A|501:C2=C3=N11 (468)
     WARNING:         2 planes.       Worst is    13.8 sigs     0.28 Angs A|501:C8=C7=N11=C3 (468)
     WARNING:         5 idealD contacts. Worst    15.7 sigs     1.17 Angs A|864:O=O (HOH) symm: 1555=11656

Refinement vital statistics
initial final
Ncycles big 0 5
Ncycles small 0 307
X-ray weight 4.00 3.24
Rwork 0.1822 0.1518
Rfree 0.1837 0.1778
100*(Rfree-Rwork) 0.2% 2.6%
LLGwork
(cumulative Log-Likelihood Gain, working set)		 0 0.2141
LLGfree
(cumulative Log-Likelihood Gain, free set)		 0 0.0122
RMS bond in Å 0.0231 0.0094
RMS angle in degrees 1.66 1.04
High resolution limit in Å 1.86 1.86
Low resolution limit in Å 46.20 17.34
Number of waters 368 368
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/scratch_fs1/osmart/autobuster/Server/autoBUSTER/bin/linux64/refine -p 2h7p_hydrogenate.pdb -m 2h7p/2h7p.mtz -l 468.grade_PDB_ligand.cif -M TLSbasic -d 01_refine -report
BUSTER version, run at, by user 2.13.0, Mon Jun 16 17:53:36 BST 2014, osmart
in directory /home/osmart/2014/06/erice_workshop/introtutorial/buster
nthreads, hostname, OS 6, hypatia, Ubuntu precise (12.04.4 LTS)
buster-report command /home/osmart/autobuster/Server/scripts/buster-report -d 01_refine -dr 01_refine.report -f
buster-report version, run at, by user 1.1.4 <July 25 2015>, Sat Jul 25 19:27:21 2015, osmart
buster-report run on refine directory /home/osmart/2014/06/erice_workshop/introtutorial/buster/01_refine
buster-report output directory /home/osmart/2014/06/erice_workshop/introtutorial/buster/01_refine.report
final pdb coordinates 01_refine.report.pdb
final mtzfile 01_refine.report.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