3MHK
Human tankyrase 2 - catalytic PARP domain in complex with 2-(2-pyridyl)-7,8-dihydro-5h-thiino[4,3-d]pyrimidin-4-ol
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 | 2009-12-17 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97908 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 92.484, 92.484, 53.506 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 46.240 - 2.300 |
| R-factor | 0.17948 |
| Rwork | 0.177 |
| R-free | 0.22725 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3kr7 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.308 |
| 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] | 46.240 | 2.360 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.097 | 0.557 |
| Number of reflections | 11932 | |
| <I/σ(I)> | 22.2 | 5.9 |
| Completeness [%] | 99.1 | 97.8 |
| Redundancy | 10.9 | 10.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 1.34M dipotassium hydrogen phosphate, 0.06M sodium dihydrogen phosphate, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
