4ZZZ
Structure of human PARP1 catalytic domain bound to an isoindolinone inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC CCD |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 179.900, 54.050, 92.760 |
| Unit cell angles | 90.00, 113.79, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.900 |
| R-factor | 0.23022 |
| Rwork | 0.228 |
| R-free | 0.26455 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.519 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.000 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.060 | 0.370 |
| Number of reflections | 62636 | |
| <I/σ(I)> | 9.8 | 3.3 |
| Completeness [%] | 97.0 | 97.7 |
| Redundancy | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 277 | 2M AMMONIUM SULFATE, 2% PEG400 0.1 M TRIS PH 8.0, TEMPERATURE 277K |
