8TU5
Bruton's tyrosine kinase in complex with covalent inhibitor compound 27
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06SA |
Synchrotron site | SLS |
Beamline | X06SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-03-27 |
Detector | DECTRIS PILATUS 12M |
Wavelength(s) | 0.999 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 64.780, 102.040, 38.280 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.080 - 2.100 |
R-factor | 0.2593 |
Rwork | 0.259 |
R-free | 0.27240 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.360 |
Data reduction software | XDS |
Phasing software | PHENIX |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.230 |
High resolution limit [Å] | 2.100 | 2.100 |
Number of reflections | 28391 | 4616 |
<I/σ(I)> | 5.15 | |
Completeness [%] | 99.1 | |
Redundancy | 3.15 | |
CC(1/2) | 0.990 | 0.535 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | bis-tris pH 6.5, ammonium tartrate, PEG 3350 |