4BU9
Crystal structure of human tankyrase 2 in complex with 2-(4- methoxyphenyl)-3,4-dihydroquinazolin-4-one
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-02-09 |
| Detector | DECTRIS PILATUS |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 91.630, 98.440, 119.110 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.900 - 1.650 |
| R-factor | 0.15251 |
| Rwork | 0.151 |
| R-free | 0.17727 |
| Structure solution method | OTHER |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.419 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.690 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.070 | 0.710 |
| Number of reflections | 64815 | |
| <I/σ(I)> | 17.39 | 2.58 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 6.8 | 6.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 277 | 0.2 M LISO4, 0.1 M TRIS HCL, 22% PEG3350, PH 8.5, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 277K |
