6CQ4
TBK1 in Complex with Cyclohexyl Analog of Amlexanox
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-D |
Synchrotron site | APS |
Beamline | 21-ID-D |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-08-16 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 1.03312 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 134.604, 134.604, 84.505 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 47.980 - 3.200 |
R-factor | 0.235 |
Rwork | 0.233 |
R-free | 0.27230 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4im0 |
RMSD bond length | 0.002 |
RMSD bond angle | 0.389 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 47.980 | 47.980 | 3.390 |
High resolution limit [Å] | 3.200 | 9.430 | 3.200 |
Rmerge | 0.121 | 0.059 | 1.428 |
Rmeas | 0.124 | 0.061 | 1.464 |
Total number of observations | 300633 | ||
Number of reflections | 14851 | 628 | 2340 |
<I/σ(I)> | 16.59 | 49.22 | 2.29 |
Completeness [%] | 99.8 | 98.7 | 98.9 |
Redundancy | 20.243 | 18.411 | 20.733 |
CC(1/2) | 0.999 | 0.998 | 0.823 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 0.1 M HEPES pH 7.5, 4% PEG 8000, 10% DMSO |