6W07
Bruton's tyrosine kinase in complex with compound 1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 31-ID |
| Synchrotron site | APS |
| Beamline | 31-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-11-08 |
| Detector | RAYONIX MX-225 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 71.658, 103.895, 38.230 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 18.800 - 1.510 |
| R-factor | 0.2311 |
| Rwork | 0.229 |
| R-free | 0.26710 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1k2p |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.200 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 18.800 | 1.590 |
| High resolution limit [Å] | 1.510 | 1.510 |
| Rmerge | 0.098 | 0.804 |
| Number of reflections | 43516 | 5705 |
| <I/σ(I)> | 9.8 | 1.9 |
| Completeness [%] | 95.7 | 86.9 |
| Redundancy | 5.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 277 | bis-tris, ammonium salt, PEG |
