5FBO
BTK-inhibitor co-structure
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-08-10 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 72.390, 104.470, 38.080 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.080 - 1.894 |
| R-factor | 0.212 |
| Rwork | 0.211 |
| R-free | 0.23600 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | in-house structure |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.030 |
| Data reduction software | XDS |
| Data scaling software | autoPROC |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.11.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 38.100 | 1.900 |
| High resolution limit [Å] | 1.894 | 1.894 |
| Rmerge | 0.060 | 0.635 |
| Number of reflections | 23720 | |
| <I/σ(I)> | 18.2 | 2.7 |
| Completeness [%] | 100.0 | 99.6 |
| Redundancy | 6.2 | 6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 277 | 5.5 v/v PEG 10000, 0.1M Ammonium Acetate, 0.1M Bis-Tris Cl pH 6.5, 2.5 mM(S)-4-(8-amino-3-(1-(4-(dimethylamino)butanoyl)pyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(thiazol-2-yl)benzamide |
