7KKP
Structure of the catalytic domain of tankyrase 1 in complex with niraparib
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 98 |
| Detector technology | PIXEL |
| Collection date | 2018-11-13 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 43.370, 74.080, 151.760 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.780 - 1.400 |
| R-factor | 0.188 |
| Rwork | 0.187 |
| R-free | 0.20800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2rf5 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.010 |
| Data reduction software | autoPROC |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 75.880 | 1.510 |
| High resolution limit [Å] | 1.400 | 1.420 |
| Number of reflections | 75846 | 3785 |
| <I/σ(I)> | 15.6 | |
| Completeness [%] | 92.7 | |
| Redundancy | 6.1 | |
| CC(1/2) | 0.999 | 0.538 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 277 | Buffer: 0.1 M Sodium acetate trihydrate (pH 5.50) Salt: 0.2 M lithium sulfate monohydrate Precipitant: 30.0 %v/v iso-propanol Precipitant: 10.0 %w/v PEG 1500 |
