3MHJ
Human tankyrase 2 - catalytic PARP domain in complex with 1-methyl-3-(trifluoromethyl)-5h-benzo[c][1,8]naphtyridine-6-one
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 | C 2 2 21 |
| Unit cell lengths | 90.547, 97.727, 119.126 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.210 - 1.800 |
| R-factor | 0.17296 |
| Rwork | 0.171 |
| R-free | 0.20275 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3kr7 |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.624 |
| 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] | 45.210 | 1.850 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.054 | 0.452 |
| Number of reflections | 49107 | |
| <I/σ(I)> | 24.6 | 3.7 |
| Completeness [%] | 99.9 | 99.8 |
| Redundancy | 7.1 | 5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 17% PEG 3350, 0.2M Ammonium Sulfate, 0.1M Tris-HCl, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
