4M7B
Human tankyrase 2 - catalytic Parp domain in complex with an inhibitor UPF1854
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-02-21 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.979500 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 91.741, 96.734, 118.606 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.020 - 1.950 |
| R-factor | 0.17758 |
| Rwork | 0.175 |
| R-free | 0.22575 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3kr8 |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.970 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.000 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.084 | 0.739 |
| Number of reflections | 36970 | |
| <I/σ(I)> | 15.1 | 3.5 |
| Completeness [%] | 95.3 | 98.1 |
| Redundancy | 5.1 | 5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 277 | 19% PEG3350, 0.2M AmS, 0.1M Tris, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
