4R5W
Human artd1 (parp1) - catalytic domain in complex with inhibitor xav939
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-06-03 |
| Detector | RAYONIX MX-225 |
| Wavelength(s) | 0.91841 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 74.525, 67.662, 91.165 |
| Unit cell angles | 90.00, 111.28, 90.00 |
Refinement procedure
| Resolution | 48.460 - 2.840 |
| R-factor | 0.1949 |
| Rwork | 0.192 |
| R-free | 0.24510 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4gv7 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.170 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.500 | 3.010 |
| High resolution limit [Å] | 2.840 | 2.840 |
| Rmerge | 0.168 | 0.921 |
| Number of reflections | 20249 | |
| <I/σ(I)> | 10.1 | 1.8 |
| Completeness [%] | 99.5 | 98.3 |
| Redundancy | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 277 | 21% PEG-3350, 0.17M Ammonium Sulfate, 0.09M Bis-Tris, 1mM XAV939, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
