6I8M
THE CATALYTIC FRAGMENT OF POLY(ADP-RIBOSE) POLYMERASE COMPLEXED WITH ISOINDOLINONE INHIBITOR
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-4 |
Synchrotron site | ESRF |
Beamline | ID14-4 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-11-25 |
Detector | Nonius Kappa CCD |
Wavelength(s) | 0.961 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 58.053, 64.299, 97.707 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 32.340 - 2.100 |
R-factor | 0.20985 |
Rwork | 0.207 |
R-free | 0.26012 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.708 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | REFMAC (5.8.0230) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.000 | 2.180 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.037 | 0.185 |
Number of reflections | 21543 | |
<I/σ(I)> | 22 | 5.8 |
Completeness [%] | 97.7 | 90.9 |
Redundancy | 4.6 | 4.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 277 | 20-25% PEG 550, 8% 2-propanol and 100 mM Tris-HCl |