4OTR
Crystal structure of BTK kinase domain complexed with 6-cyclopropyl-2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridyl]amino]-1-methyl-6-oxo-3-pyridyl]-2-(hydroxymethyl)phenyl]-8-fluoro-isoquinolin-1-one
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 71.537, 106.458, 38.265 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.720 - 1.950 |
R-factor | 0.18254 |
Rwork | 0.180 |
R-free | 0.22921 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 3pix |
RMSD bond length | 0.016 |
RMSD bond angle | 1.635 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | CNS |
Refinement software | REFMAC (5.8.0048) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.720 | 2.000 |
High resolution limit [Å] | 1.950 | 1.950 |
Number of reflections | 20058 | |
<I/σ(I)> | 9.4 | 1.86 |
Completeness [%] | 91.0 | 48.69 |
Redundancy | 4.7 | 2.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 33% PEG3350, 0.1 M HEPES, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |