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 |