4OTQ
Crystal structure of BTK kinase domain complexed with 1-[5-[3-(7-tert-butyl-4-oxo-quinazolin-3-yl)-2-methyl-phenyl]-1-methyl-2-oxo-3-pyridyl]-3-methyl-urea
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-2 |
| Synchrotron site | SSRL |
| Beamline | BL9-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 0.97946 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 71.886, 106.562, 38.304 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.800 - 1.550 |
| R-factor | 0.15022 |
| Rwork | 0.148 |
| R-free | 0.18882 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3pix |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.728 |
| 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] | 42.800 | 1.590 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Number of reflections | 43604 | |
| <I/σ(I)> | 17.6 | 2.3 |
| Completeness [%] | 99.5 | 99.64 |
| Redundancy | 4.7 | 4.1 |
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 |
