7N4Q
Bruton's tyrosine kinase in complex with compound 45
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-09-25 |
| Detector | RIGAKU |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 72.088, 104.802, 38.183 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 5.000 - 1.500 |
| R-factor | 0.1901 |
| Rwork | 0.189 |
| R-free | 0.22010 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3gen |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.962 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.19.1_4122+SVN) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.550 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.068 | 0.498 |
| Number of reflections | 42987 | 4464 |
| <I/σ(I)> | 38.6 | |
| Completeness [%] | 91.1 | |
| Redundancy | 4.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.1M BisTRIS pH 6.5, 0.2M Ammonium Acetate, 0.1M Guanidine HCl, 20% PEG2200 MME |
