3C49
Human poly(ADP-ribose) polymerase 3, catalytic fragment in complex with an inhibitor KU0058948
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-2 |
| Synchrotron site | ESRF |
| Beamline | ID14-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-11-13 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.93300 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 54.790, 57.190, 56.470 |
| Unit cell angles | 90.00, 112.05, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.800 |
| R-factor | 0.1913 |
| Rwork | 0.186 |
| R-free | 0.25700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2PA9 |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.867 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((phenix.refine)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.900 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.166 | 0.506 |
| Number of reflections | 8076 | |
| <I/σ(I)> | 11.33 | 3.97 |
| Completeness [%] | 99.3 | 99.5 |
| Redundancy | 5.7 | 5.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 298 | 1.9 M DL-Malic acid, 0.1 M Bis-Tris propane, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
