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 |
