4ZZX
Structure of PARP2 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 | PIXEL |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 72.460, 72.740, 141.340 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.670 - 1.650 |
| R-factor | 0.21434 |
| Rwork | 0.213 |
| R-free | 0.24410 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3kcz |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.298 |
| 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] | 40.000 | 1.740 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.080 | |
| Number of reflections | 89473 | |
| <I/σ(I)> | 0.37 | |
| Completeness [%] | 99.6 | 99.5 |
| Redundancy | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 277 | 25% PEG4000, 0.2M MAGNESIUM CHLORIDE, 0.1 M TRIS PH 8.5, 277K |
