6BOD
TBK1 in complex with ethyl ester 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 | 2017-04-12 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97857 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 134.314, 134.314, 85.275 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 48.048 - 3.197 |
R-factor | 0.2277 |
Rwork | 0.223 |
R-free | 0.27100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4im0 |
RMSD bond length | 0.001 |
RMSD bond angle | 0.396 |
Data reduction software | XDS |
Data scaling software | XSCALE (0.5.26) |
Phasing software | PHASER (2.6.0) |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.048 | 48.048 | 3.390 |
High resolution limit [Å] | 3.200 | 9.430 | 3.200 |
Rmerge | 0.110 | 0.044 | 1.717 |
Rmeas | 0.113 | 0.045 | 1.772 |
Total number of observations | 245576 | ||
Number of reflections | 14973 | 636 | 2378 |
<I/σ(I)> | 18.17 | 48.05 | 1.98 |
Completeness [%] | 99.9 | 98.9 | 99.8 |
Redundancy | 16.401 | 12.593 | 16.744 |
CC(1/2) | 1.000 | 1.000 | 0.713 |
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 |