Report on BUSTER refinement run in directory 2xt0_00_ab_MapOnly


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:         5 bond lengths. Worst is     6.9 sigs     1.66 Angs A|94:CA=CB (ALA)
     WARNING:         6 bond angles.  Worst is     7.5 sigs   132.66 degs A|66:CA=CB=CG (LEU)
     WARNING:         7 planes.       Worst is    10.2 sigs     0.20 Angs A|155:C=A|155:CA=A|155:O=A|156:N=A|156:CA=A|156:CD
     WARNING:        14 idealD contacts. Worst    16.2 sigs     1.12 Angs A|2146:O=O (HOH) symm: 1555=2755


N.B. final structure has some really bad geometry restraint violations
This is serious - check the final map with visualise_geometry_coot
     logs/screen_final.txt
     WARNING: Have |delta/sigma| deviations > 5.0 sigma. Number of outliers for each term: 
     WARNING:         5 bond lengths. Worst is     6.9 sigs     1.66 Angs A|94:CA=CB (ALA)
     WARNING:         6 bond angles.  Worst is     7.5 sigs   132.66 degs A|66:CA=CB=CG (LEU)
     WARNING:         7 planes.       Worst is    10.2 sigs     0.20 Angs A|155:C=A|155:CA=A|155:O=A|156:N=A|156:CA=A|156:CD
     WARNING:        14 idealD contacts. Worst    16.2 sigs     1.12 Angs A|2146:O=O (HOH) symm: 1555=2755


Refinement vital statistics
initial final
Ncycles big 0 2
Ncycles small 0 0
X-ray weight n/a n/a
Rwork 0.2263 0.2307
Rfree 0.2573 0.2580
100*(Rfree-Rwork) 3.1% 2.7%
LLGwork
(cumulative Log-Likelihood Gain, working set)
0 0.0000
LLGfree
(cumulative Log-Likelihood Gain, free set)
0 0.0000
High resolution limit in Å n/a n/a
Low resolution limit in Å n/a n/a
Number of waters 260 260
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-alpha-bdg-linux64/autoBUSTER/bin/linux64/refine -p 2xt0/2xt0.pdb -m 2xt0/2xt0.mtz -M MapOnly -nthreads 8 -d /scratch/osmart/2012/10/./2xt0_00_ab_MapOnly
BUSTER version, run at, by user ?, Sat Oct 27 13:23:43 BST 2012, osmart
in directory /home/osmart/2012/10/buster-report
buster-report command /home/osmart/autobuster/Server/scripts/buster-report -d 2xt0_00_ab_MapOnly -dr 2xt0_00_ab_MapOnly-report/
buster-report version, run at, by user 1.1.4 <July 25 2015>, Sun Jul 26 13:39:02 2015, osmart
buster-report run on refine directory /home/osmart/2012/10/buster-report/2xt0_00_ab_MapOnly
buster-report output directory /home/osmart/2012/10/buster-report/2xt0_00_ab_MapOnly-report
final pdb coordinates 2xt0_00_ab_MapOnly-report.pdb
final mtzfile 2xt0_00_ab_MapOnly-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 no ligands Geometry details Refinement progress Real-space correlation coefficients MolProbity analysis