4GV2
Human ARTD3 (PARP3) - Catalytic domain in complex with inhibitor ME0354
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-07-27 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.99190 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.188, 56.784, 56.618 |
| Unit cell angles | 90.00, 112.66, 90.00 |
Refinement procedure
| Resolution | 28.390 - 1.800 |
| R-factor | 0.16268 |
| Rwork | 0.161 |
| R-free | 0.19436 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3fhb |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.644 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.850 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.106 | 0.612 |
| Number of reflections | 29876 | |
| <I/σ(I)> | 14.5 | 3.4 |
| Completeness [%] | 99.2 | 98.2 |
| Redundancy | 7.5 | 7.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 1.7M DL-Malic Acid, 0.1M Bis-tris-propane, VAPOR DIFFUSION, SITTING DROP, temperature 293K, pH 7.0 |
