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 |
