6W06
Bruton's tyrosine kinase in complex with compound 6
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-05-02 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 2 21 21 |
| Unit cell lengths | 38.420, 72.211, 103.980 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 59.310 - 1.550 |
| R-factor | 0.1968 |
| Rwork | 0.195 |
| R-free | 0.22490 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1k2p |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.866 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 59.310 | 1.605 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Number of reflections | 42520 | 4205 |
| <I/σ(I)> | 40.82 | 2.95 |
| Completeness [%] | 99.0 | 98.92 |
| Redundancy | 7.3 | |
| CC(1/2) | 0.929 | 0.892 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 277 | bis-tris, ammonium salt, PEG |
