4ZZZ
Structure of human PARP1 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 | CCD |
Detector | ADSC CCD |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 179.900, 54.050, 92.760 |
Unit cell angles | 90.00, 113.79, 90.00 |
Refinement procedure
Resolution | 30.000 - 1.900 |
R-factor | 0.23022 |
Rwork | 0.228 |
R-free | 0.26455 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.011 |
RMSD bond angle | 1.519 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.000 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.060 | 0.370 |
Number of reflections | 62636 | |
<I/σ(I)> | 9.8 | 3.3 |
Completeness [%] | 97.0 | 97.7 |
Redundancy | 2.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 277 | 2M AMMONIUM SULFATE, 2% PEG400 0.1 M TRIS PH 8.0, TEMPERATURE 277K |