8TU4
Bruton's tyrosine kinase in complex with covalent inhibitor compound 25
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 | 2020-09-07 |
Detector | DECTRIS PILATUS 12M |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 70.170, 104.690, 37.960 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.960 - 1.600 |
R-factor | 0.2223 |
Rwork | 0.220 |
R-free | 0.25880 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.012 |
RMSD bond angle | 1.218 |
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 | 1.700 |
High resolution limit [Å] | 1.600 | 1.600 |
Number of reflections | 70583 | 11353 |
<I/σ(I)> | 6.5 | |
Completeness [%] | 99.0 | |
Redundancy | 3.14 | |
CC(1/2) | 0.995 | 0.479 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | bis-tris pH 6.5, ammonium tartrate, PEG 3350 |