4BU7
Crystal structure of human tankyrase 2 in complex with 2-(4- bromophenyl)-3,4-dihydroquinazolin-4-one
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-1 |
| Synchrotron site | ESRF |
| Beamline | ID14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-09-29 |
| Detector | ADSC CCD |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 91.140, 97.830, 118.760 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.920 - 2.050 |
| R-factor | 0.16356 |
| Rwork | 0.161 |
| R-free | 0.21023 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3kr7 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.449 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.100 |
| High resolution limit [Å] | 2.050 | 2.050 |
| Rmerge | 0.100 | 0.640 |
| Number of reflections | 33548 | |
| <I/σ(I)> | 13.16 | 2.09 |
| Completeness [%] | 99.7 | 99.9 |
| Redundancy | 3.7 | 3.7 |
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 |
