3GN7
PARP complexed with A861696
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2004-11-04 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 3 2 1 |
| Unit cell lengths | 94.349, 94.349, 68.204 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 38.800 - 2.500 |
| Rwork | 0.194 |
| R-free | 0.27100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2rcw |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.953 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | CNS |
| Refinement software | BUSTER-TNT (2.5.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.590 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Number of reflections | 11394 | |
| <I/σ(I)> | 2.52 | |
| Completeness [%] | 91.3 | 94.9 |
| Redundancy | 2.3 | 2.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 290 | Protein Solution: PARP 60 mg/ml in 50 mM Tris, 150 mM NaCl, 1.5 MM DTT PH 7.5, 2mM A861146, Well Solution: 0.8 M NaCl, 1.8 M Ammonium Sulfate, Crystals are soaked in well solution containing 1mM A861696 from 0.1 M DMSO stock, Cryoprotectant: 1.2 M NaCl, 1.6 M Ammonium Sulfate, 20 % Ethylene Glycol, VAPOR DIFFUSION, HANGING DROP, temperature 290K |
