6BNY
TBK1 in complex with tetrazole analog of amlexanox
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-06-21 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97872 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 134.761, 134.761, 85.285 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 48.159 - 3.341 |
R-factor | 0.2328 |
Rwork | 0.227 |
R-free | 0.28740 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4im0 |
RMSD bond length | 0.002 |
RMSD bond angle | 0.486 |
Data reduction software | XDS |
Data scaling software | XSCALE |
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] | 48.159 | 48.159 | 3.540 |
High resolution limit [Å] | 3.340 | 9.830 | 3.340 |
Rmerge | 0.136 | 0.029 | 1.507 |
Rmeas | 0.142 | 0.031 | 1.583 |
Total number of observations | 145217 | ||
Number of reflections | 13252 | 568 | 2110 |
<I/σ(I)> | 16.22 | 60.36 | 1.76 |
Completeness [%] | 99.8 | 98.6 | 98.9 |
Redundancy | 10.958 | 9.408 | 10.598 |
CC(1/2) | 0.999 | 0.999 | 0.715 |
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 |