3C4H
Human poly(ADP-ribose) polymerase 3, catalytic fragment in complex with an inhibitor DR2313
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-09-13 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 54.910, 57.330, 56.260 |
| Unit cell angles | 90.00, 112.36, 90.00 |
Refinement procedure
| Resolution | 19.980 - 2.100 |
| R-factor | 0.17758 |
| Rwork | 0.174 |
| R-free | 0.24197 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2PA9 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.130 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.200 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.105 | 0.450 |
| Number of reflections | 18978 | |
| <I/σ(I)> | 15.22 | 4.64 |
| Completeness [%] | 99.6 | 100 |
| Redundancy | 7.4 | 7.5 |
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 |
