3KR8
Human tankyrase 2 - catalytic PARP domain in complex with an inhibitor XAV939
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-11-04 |
| Detector | Bruker Platinum 135 |
| Wavelength(s) | 1.54187 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 90.750, 97.975, 119.464 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.460 - 2.100 |
| R-factor | 0.20131 |
| Rwork | 0.198 |
| R-free | 0.25492 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3kr7 |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.562 |
| Data reduction software | SAINT |
| Data scaling software | SAINT |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.000 | 2.150 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.154 | 0.419 |
| Number of reflections | 31809 | |
| <I/σ(I)> | 12.7 | 3.5 |
| Completeness [%] | 99.8 | 96.3 |
| Redundancy | 13.4 | 7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 277 | 17% PEG 3350, 0.2M AmmoniumSulfate, 0.1M Tris, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
