4RFZ
Crystal structure of BTK kinase domain complexed with 6-(dimethylamino)-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridyl]amino]-6-oxo-3-pyridyl]phenyl]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 | 71.936, 106.197, 38.220 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.720 - 1.170 |
R-factor | 0.15791 |
Rwork | 0.157 |
R-free | 0.18357 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4otr |
RMSD bond length | 0.021 |
RMSD bond angle | 1.983 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | REFMAC (5.8.0048) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.210 |
High resolution limit [Å] | 1.170 | 1.170 |
Number of reflections | 86470 | |
<I/σ(I)> | 21.8 | 1.8 |
Completeness [%] | 87.5 | 38.1 |
Redundancy | 4.8 | 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 |