5A00
Structure of human PARP1 catalytic domain bound to an isoindolinone inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 49.083, 89.392, 193.187 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.750 |
| R-factor | 0.20856 |
| Rwork | 0.205 |
| R-free | 0.27963 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.099 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.900 |
| High resolution limit [Å] | 2.750 | 2.750 |
| Rmerge | 0.080 | 0.660 |
| Number of reflections | 11464 | |
| <I/σ(I)> | 15.9 | 3 |
| Completeness [%] | 99.8 | 99.8 |
| Redundancy | 7.1 | 7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 277 | 2M AMMONIUM SULFATE, 2% PEG400 0.1 M TRIS PH 8.0 TEMPERATURE 277K - |
