7ONR
PARP1 catalytic domain in complex with 8-chloroquinazolinone-based inhibitor (compound 9)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-02-13 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.92819 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.250, 93.020, 164.650 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 82.330 - 2.050 |
| R-factor | 0.189 |
| Rwork | 0.188 |
| R-free | 0.21300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | internal model |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.070 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.31) |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 82.330 | 82.320 | 2.100 |
| High resolution limit [Å] | 2.050 | 9.170 | 2.050 |
| Rmerge | 0.171 | 0.033 | 1.365 |
| Rmeas | 0.186 | 0.036 | 1.486 |
| Rpim | 0.073 | 0.015 | 0.581 |
| Total number of observations | 3633 | 22639 | |
| Number of reflections | 48356 | 645 | 3499 |
| <I/σ(I)> | 9.1 | 33.7 | 1.4 |
| Completeness [%] | 99.8 | 99.7 | 99.7 |
| Redundancy | 6.4 | 5.6 | 6.5 |
| CC(1/2) | 0.996 | 0.999 | 0.570 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 9.5 | 293 | 2.4 M ammonium sulfate, 0.2 M tri-sodium citrate, 0.1 M PCTP pH 9.5 |
