6BOE
TBK1 in complex with amide-coupled tetrazole 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 | 2017-04-12 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 1.03312 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 134.483, 134.483, 85.499 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 35.349 - 3.598 |
R-factor | 0.2465 |
Rwork | 0.241 |
R-free | 0.29110 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4im0 |
RMSD bond length | 0.001 |
RMSD bond angle | 0.395 |
Data reduction software | XDS |
Data scaling software | XSCALE (0.5.32) |
Phasing software | PHASER (2.7.16) |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 35.349 | 35.349 | 3.820 |
High resolution limit [Å] | 3.600 | 10.630 | 3.600 |
Rmerge | 0.141 | 0.055 | 1.579 |
Rmeas | 0.145 | 0.057 | 1.620 |
Total number of observations | 201948 | ||
Number of reflections | 10637 | 454 | 1703 |
<I/σ(I)> | 16.36 | 67.59 | 1.55 |
Completeness [%] | 99.9 | 98.9 | 99.5 |
Redundancy | 18.985 | 16.57 | 20.001 |
CC(1/2) | 0.999 | 1.000 | 0.668 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 0.1 M HEPES pH 7.5, 5% PEG 8000 |