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 |