6FZM
Human PARP14 (ARTD8), catalytic fragment in complex with inhibitor ITK6
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-01-28 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.96858 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 83.885, 83.885, 204.914 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 49.760 - 2.670 |
| R-factor | 0.237 |
| Rwork | 0.235 |
| R-free | 0.28900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4f1l |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.070 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.760 | 2.830 |
| High resolution limit [Å] | 2.670 | 2.670 |
| Rmerge | 0.446 | 1.913 |
| Rmeas | 0.453 | 1.945 |
| Number of reflections | 12549 | 1739 |
| <I/σ(I)> | 10.6 | 2 |
| Completeness [%] | 97.8 | 86.9 |
| Redundancy | 34.8 | 30.5 |
| CC(1/2) | 0.994 | 0.769 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 277 | 20% Poly(ethylene glycol) 3350, 0.2M sodium nitrate and 0.1M Bis-Tris-Propane |
