4U6A
X-ray crystal structure of human TNKS in complex with a small molecule inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2012-08-10 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97939 |
Spacegroup name | I 21 21 21 |
Unit cell lengths | 81.380, 80.980, 84.020 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 58.310 - 2.370 |
R-factor | 0.194 |
Rwork | 0.191 |
R-free | 0.24800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2rf5 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.050 |
Data reduction software | XDS |
Data scaling software | Aimless (0.3.5) |
Phasing software | PHASER (2.5.6) |
Refinement software | BUSTER (2.10.2) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 58.310 | 2.430 | |
High resolution limit [Å] | 2.370 | 10.600 | 2.370 |
Rmerge | 0.034 | 0.918 | |
Rmeas | 0.045 | 1.178 | |
Number of reflections | 11373 | 231 | 1495 |
<I/σ(I)> | 8.4 | 17.97 | 1.53 |
Completeness [%] | 98.3 | 94.7 | 93.8 |
Redundancy | 4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 293 | 0.1 M MES pH 6.0, 0.1 M ammonium tartrate, 12-16% w/v PEG 3350 |