4GV7
Human ARTD1 (PARP1) - Catalytic domain in complex with inhibitor ME0328
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-04-25 |
| Detector | RAYONIX MX-225 |
| Wavelength(s) | 0.91841 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 87.050, 49.430, 183.510 |
| Unit cell angles | 90.00, 101.82, 90.00 |
Refinement procedure
| Resolution | 27.170 - 2.890 |
| R-factor | 0.2152 |
| Rwork | 0.211 |
| R-free | 0.28580 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3l3m |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.180 |
| Data scaling software | autoPROC |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.11.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.900 |
| High resolution limit [Å] | 2.890 | 2.890 |
| Rmerge | 0.100 | 0.564 |
| Number of reflections | 34935 | |
| <I/σ(I)> | 15.5 | 3.1 |
| Completeness [%] | 99.9 | 99.7 |
| Redundancy | 6.1 | 6.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 20% PEG3350, 0.2M KSCN, 0.1M Bis-tris-propane, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
