3KCZ
Human poly(ADP-ribose) polymerase 2, catalytic fragment in complex with an inhibitor 3-aminobenzamide
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) | 0.97890 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 58.280, 134.720, 58.250 |
| Unit cell angles | 90.00, 117.67, 90.00 |
Refinement procedure
| Resolution | 40.970 - 2.000 |
| R-factor | 0.18991 |
| Rwork | 0.187 |
| R-free | 0.23665 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1gs0 |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.362 |
| 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] | 45.000 | 2.050 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.112 | 0.548 |
| Number of reflections | 53327 | |
| <I/σ(I)> | 10.1 | 2.9 |
| Completeness [%] | 99.1 | 99.4 |
| Redundancy | 3.1 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 9 | 277 | 22% PEG 3350, 0.1M Tris-HCl, 0.01M 3-aminobenzamide, pH 9.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
