6HRP
CRYSTAL STRUCTURE OF BTK KINASE DOMAIN COMPLEXED WITH 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridyl]amino]-6-oxo-3-pyridyl]phenyl]-3,4-dihydroisoquinolin-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 |
| Collection date | 2011-02-02 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 71.805, 106.969, 38.299 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.300 - 1.120 |
| R-factor | 0.17486 |
| Rwork | 0.174 |
| R-free | 0.19243 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.026 |
| RMSD bond angle | 2.084 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.870 | 1.180 |
| High resolution limit [Å] | 1.120 | 1.120 |
| Rmerge | 0.047 | 0.482 |
| Number of reflections | 112605 | 15523 |
| <I/σ(I)> | 16.9 | 2.8 |
| Completeness [%] | 99.1 | 94.9 |
| Redundancy | 6.2 | 5.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 33% PEG3350, 0.1M HEPES |
