5NQE
Human PARP14 (ARTD8), catalytic fragment in complex with an N-aryl piperazine inhibitor
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 | 2017-03-05 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 83.430, 90.360, 80.070 |
| Unit cell angles | 90.00, 116.42, 90.00 |
Refinement procedure
| Resolution | 45.180 - 2.710 |
| R-factor | 0.228 |
| Rwork | 0.227 |
| R-free | 0.25800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4f1l |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.120 |
| Data reduction software | xia2 |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.3) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.200 | 2.870 |
| High resolution limit [Å] | 2.710 | 2.710 |
| Rmerge | 0.288 | 1.153 |
| Number of reflections | 14476 | 14938 |
| <I/σ(I)> | 6.5 | 1.7 |
| Completeness [%] | 99.0 | 97.5 |
| Redundancy | 6.7 | 6.5 |
| CC(1/2) | 0.984 | 0.641 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 20% PEG3350, 0.2M Sodium-malonate |
