6FYM
Human PARP14 (ARTD8), catalytic fragment in complex with inhibitor ITK1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-01-25 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.92819 |
| Spacegroup name | P 1 |
| Unit cell lengths | 40.370, 84.040, 84.440 |
| Unit cell angles | 119.77, 100.01, 91.44 |
Refinement procedure
| Resolution | 36.680 - 2.150 |
| R-factor | 0.192 |
| Rwork | 0.191 |
| R-free | 0.22400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4f1l |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 36.680 | 2.210 |
| High resolution limit [Å] | 2.150 | 2.150 |
| Rmerge | 0.093 | 0.943 |
| Rmeas | 0.130 | 1.359 |
| Rpim | 0.068 | 0.710 |
| Number of reflections | 47400 | 3487 |
| <I/σ(I)> | 9.5 | 1.2 |
| Completeness [%] | 92.6 | 91.8 |
| Redundancy | 3.6 | 3.6 |
| CC(1/2) | 0.996 | 0.513 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 20% Poly(ethylene glycol) 3350, 0.2M sodium nitrate |
