9IM8
Mutated ADP-ribosyltransferase 2 (PARP2) catalytic domain bound to a pyrimidine 2,4-diketone derivative inhibitor
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL18U1 |
| Synchrotron site | SSRF |
| Beamline | BL18U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-07-09 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 41.340, 86.239, 95.221 |
| Unit cell angles | 90.00, 90.25, 90.00 |
Refinement procedure
| Resolution | 28.500 - 2.100 |
| R-factor | 0.2004 |
| Rwork | 0.198 |
| R-free | 0.24070 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.758 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (8.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 28.500 | 2.175 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Number of reflections | 38422 | 3884 |
| <I/σ(I)> | 25.25 | |
| Completeness [%] | 98.2 | 98.8 |
| Redundancy | 6.5 | |
| CC(1/2) | 0.999 | 0.951 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 291 | 25% PEG-3350, 0.1 M Tris-HCl pH 8.5 |
