8U4W
The crystal structure of a helical domain deleted PARP1 in complex with isoindolinone based inhibitor.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL45XU |
| Synchrotron site | SPring-8 |
| Beamline | BL45XU |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-02-08 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 |
| Unit cell lengths | 37.800, 74.840, 83.450 |
| Unit cell angles | 109.10, 99.10, 90.58 |
Refinement procedure
| Resolution | 45.310 - 3.020 |
| R-factor | 0.24416 |
| Rwork | 0.242 |
| R-free | 0.29154 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.002 |
| RMSD bond angle | 1.231 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.310 | 3.200 |
| High resolution limit [Å] | 3.020 | 3.020 |
| Rmerge | 0.090 | 0.424 |
| Number of reflections | 16544 | 2682 |
| <I/σ(I)> | 8.9 | |
| Completeness [%] | 98.9 | |
| Redundancy | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 35% PEG2000 MME, 0.2M KSC and 0.1M HEPES pH 7.0 |
