4BU5
Crystal structure of human tankyrase 2 in complex with 2-(4- hydroxyphenyl)-3,4-dihydroquinazolin-4-one
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | MAX II BEAMLINE I911-2 |
| Synchrotron site | MAX II |
| Beamline | I911-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-05-24 |
| Detector | MARRESEARCH |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 91.130, 98.210, 118.770 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.110 - 1.800 |
| R-factor | 0.16795 |
| Rwork | 0.167 |
| R-free | 0.19268 |
| Structure solution method | OTHER |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.559 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.110 | 1.850 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.060 | 0.510 |
| Number of reflections | 49576 | |
| <I/σ(I)> | 16.97 | 2.72 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 4.13 | 4.11 |
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 |
