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 |