3SMJ
Human poly(ADP-ribose) polymerase 14 (Parp14/Artd8) - catalytic domain in complex with a pyrimidine-like inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2010-09-13 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 0.97908 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 39.473, 67.755, 144.803 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.660 - 1.500 |
| R-factor | 0.18208 |
| Rwork | 0.180 |
| R-free | 0.21232 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3smi |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.735 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.000 | 1.540 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.070 | 0.390 |
| Number of reflections | 62739 | |
| <I/σ(I)> | 17.6 | 5.8 |
| Completeness [%] | 99.1 | 97.3 |
| Redundancy | 6.4 | 6.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 20% PEG 3350, 0.1M Bis-tris, 0.2M Na2SO4, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
