3KJD
Human poly(ADP-ribose) polymerase 2, catalytic fragment in complex with an inhibitor ABT-888
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-09-24 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9789 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 58.134, 134.611, 58.314 |
| Unit cell angles | 90.00, 117.68, 90.00 |
Refinement procedure
| Resolution | 40.970 - 1.950 |
| R-factor | 0.18157 |
| Rwork | 0.179 |
| R-free | 0.23192 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3kcz |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.488 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.000 | 2.000 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.096 | 0.568 |
| Number of reflections | 57455 | |
| <I/σ(I)> | 11.5 | 2.7 |
| Completeness [%] | 99.3 | 99.7 |
| Redundancy | 3.8 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 277 | 25% PEG 3350, 0.1M Tris, 0.25M NaCl, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
