4L7P
Human artd3 (parp3) - catalytic domain in complex with inhibitor ME0395
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 | 2012-02-02 |
| Detector | RAYONIX MX-225 |
| Wavelength(s) | 0.91841 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 56.876, 56.535, 58.622 |
| Unit cell angles | 90.00, 114.26, 90.00 |
Refinement procedure
| Resolution | 20.760 - 2.300 |
| R-factor | 0.1874 |
| Rwork | 0.183 |
| R-free | 0.23380 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4gv4 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.060 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.11.5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.360 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.076 | 0.603 |
| Number of reflections | 15221 | |
| <I/σ(I)> | 19.6 | 3.2 |
| Completeness [%] | 99.5 | 99.7 |
| Redundancy | 5.7 | 5.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 1.9M DL-Malic Acid, 0.1M Bis-tris-propane , pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
