5KUP
Bruton's tyrosine kinase (BTK) with pyridazinone compound 9
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2014-06-05 |
| Detector | RAYONIX MX-225 |
| Wavelength(s) | 0.9787 |
| Spacegroup name | P 61 |
| Unit cell lengths | 108.373, 108.373, 42.453 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 35.473 - 1.389 |
| R-factor | 0.1661 |
| Rwork | 0.166 |
| R-free | 0.17720 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ocs |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.169 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.500 | 1.440 |
| High resolution limit [Å] | 1.389 | 1.390 |
| Rmerge | 0.897 | |
| Number of reflections | 56763 | |
| <I/σ(I)> | 28 | 2.6 |
| Completeness [%] | 98.5 | 97 |
| Redundancy | 8.2 | 7.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 286 | PEG 10K, citrate, LiSO4 |
