5XYZ
The structure of human BTK kinase domain in complex with a covalent inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U1 |
Synchrotron site | SSRF |
Beamline | BL17U1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-07-22 |
Detector | RIGAKU |
Wavelength(s) | 0.9795 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 59.590, 53.600, 101.635 |
Unit cell angles | 90.00, 100.04, 90.00 |
Refinement procedure
Resolution | 47.158 - 2.640 |
R-factor | 0.26794 |
Rwork | 0.265 |
R-free | 0.32600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5vgo |
RMSD bond length | 0.012 |
RMSD bond angle | 1.537 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0123) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.930 |
High resolution limit [Å] | 2.640 | 2.640 |
Number of reflections | 18634 | |
<I/σ(I)> | 4.4 | |
Completeness [%] | 99.3 | |
Redundancy | 6.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | 0.1M LiSO4, 0.1M citric acid pH 5.5, 6% PEG 10000 |