5JRS
CRYSTAL STRUCTURE OF BRUTON AGAMMAGLOBULINEMIA TYROSINE KINASE COMPLEXED WITH 4-[2-FLUORO-3-(4-OXO -3,4-DIHYDROQUINAZOLIN-3-YL)PHENYL]-7-(2-HYDROXYPROPAN-2-Y L)-9H-CARBAZOLE-1-CARBOXAMIDE
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 | 2011-04-13 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 63.470, 45.480, 98.350 |
| Unit cell angles | 90.00, 93.95, 90.00 |
Refinement procedure
| Resolution | 39.200 - 1.970 |
| R-factor | 0.203 |
| Rwork | 0.202 |
| R-free | 0.22600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.040 |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.16) |
| Phasing software | PHASER |
| Refinement software | BUSTER-TNT (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.060 | 2.080 |
| High resolution limit [Å] | 1.970 | 1.970 |
| Rmerge | 0.062 | 0.433 |
| Rmeas | 0.085 | 0.051 |
| Rpim | 0.046 | 0.028 |
| Total number of observations | 127898 | 4102 |
| Number of reflections | 39744 | |
| <I/σ(I)> | 10.8 | 26.1 |
| Completeness [%] | 99.2 | 97.9 |
| Redundancy | 3.2 | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8.5 | 298 | PEG 5000, PEG 8000 |
