2RD6
PARP complexed with A861695
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 1 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 3 2 1 |
| Unit cell lengths | 94.537, 94.537, 68.502 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 19.940 - 2.300 |
| R-factor | 0.243 |
| Rwork | 0.228 |
| R-free | 0.30800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2rcw |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.300 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | CNS |
| Refinement software | CNX (2002) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.380 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Number of reflections | 15077 | |
| <I/σ(I)> | 14.6 | 5.5 |
| Completeness [%] | 94.0 | 98.1 |
| Redundancy | 6 | 5.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 290 | protein 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 A861695 from 0.1M DMSO stock. Cryoprotectant: 1.2 M NaCl, 1.6 M Ammonium Sulfate, 20 % Ethylene Glycol, VAPOR DIFFUSION, HANGING DROP, temperature 290K |
