6QXU
Human TNKS1 in complex with 6,8-Difluoro-2-[4-(1-hydroxy-1-methyl-ethyl)-phenyl]-3H-quinazolin-4-one
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06SA |
Synchrotron site | SLS |
Beamline | X06SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-02-02 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.999881 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 77.940, 94.640, 62.340 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 13.790 - 1.200 |
R-factor | 0.19 |
Rwork | 0.189 |
R-free | 0.21300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | In-house structure |
RMSD bond length | 0.010 |
RMSD bond angle | 1.070 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 43.290 | 1.270 |
High resolution limit [Å] | 1.200 | 1.200 |
Rmeas | 0.053 | 1.255 |
Number of reflections | 70543 | 11113 |
<I/σ(I)> | 14.8 | 1.2 |
Completeness [%] | 96.6 | 95 |
Redundancy | 6.2 | 5.1 |
CC(1/2) | 0.999 | 0.713 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 277 | 1.0 M Ammonium Sulfate, 0.1 M HEPES pH 7.0, 0.5% w/v PEG 8000 |