6CQ5
TBK1 in Complex with Sulfone Analog of Amlexanox
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-G |
Synchrotron site | APS |
Beamline | 21-ID-G |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-02-15 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97857 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 134.840, 134.840, 85.157 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 48.155 - 3.354 |
R-factor | 0.2332 |
Rwork | 0.231 |
R-free | 0.27460 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4im0 |
RMSD bond length | 0.002 |
RMSD bond angle | 0.412 |
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] | 48.155 | 48.155 | 3.560 |
High resolution limit [Å] | 3.350 | 9.870 | 3.350 |
Rmerge | 0.101 | 0.027 | 1.159 |
Rmeas | 0.108 | 0.030 | 1.245 |
Number of reflections | 12948 | 522 | 2055 |
<I/σ(I)> | 16.61 | 53.58 | 2.04 |
Completeness [%] | 98.7 | 93 | 97.9 |
Redundancy | 7.717 | 6.264 | 7.707 |
CC(1/2) | 0.999 | 0.999 | 0.578 |
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 |