7ONS
PARP1 catalytic domain in complex with isoquinolone-based inhibitor (compound 16)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-12-15 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97623 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 48.487, 93.011, 163.260 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 80.820 - 1.970 |
| R-factor | 0.196 |
| Rwork | 0.195 |
| R-free | 0.22300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | internal model |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.050 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | AMoRE |
| Refinement software | BUSTER |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 92.990 | 92.990 | 2.020 |
| High resolution limit [Å] | 1.970 | 8.810 | 1.970 |
| Rmerge | 0.148 | 0.049 | 1.115 |
| Rmeas | 0.162 | 0.054 | 1.223 |
| Rpim | 0.064 | 0.023 | 0.497 |
| Total number of observations | 335728 | 3895 | 23864 |
| Number of reflections | 53308 | 709 | 3930 |
| <I/σ(I)> | 9.4 | 21 | 3 |
| Completeness [%] | 100.0 | 99.9 | 100 |
| Redundancy | 6.3 | 5.5 | 6.1 |
| CC(1/2) | 0.995 | 0.997 | 0.395 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 9.5 | 293 | 2.6 M ammonium sulfate, 0.1 M Tris pH 8.5 |
