6EP9
Crystal structure of BTK kinase domain complexed with N-[2-methyl-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-pyrazin-2-yl]phenyl]-4-(1-piperidyl)benzamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-1 |
| Synchrotron site | SSRL |
| Beamline | BL9-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-05-02 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.97946 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 72.408, 106.948, 38.126 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.120 - 2.010 |
| R-factor | 0.20083 |
| Rwork | 0.199 |
| R-free | 0.23916 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.041 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 2.020 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.104 | 0.445 |
| Number of reflections | 18672 | 334 |
| <I/σ(I)> | 10.1 | 1.7 |
| Completeness [%] | 92.3 | 52.2 |
| Redundancy | 4.2 | 2.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 33% PEG3350, 0.1M HEPES |
