3T9T
Crystal structure of BTK mutant (F435T,K596R) complexed with Imidazo[1,5-a]quinoxaline
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-05-21 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 46.340, 69.350, 47.270 |
| Unit cell angles | 90.00, 115.70, 90.00 |
Refinement procedure
| Resolution | 34.670 - 1.650 |
| R-factor | 0.16851 |
| Rwork | 0.167 |
| R-free | 0.20457 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.290 |
| Data scaling software | autoPROC |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.4.0069) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 34.675 | 1.690 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.551 | |
| Number of reflections | 32146 | |
| <I/σ(I)> | 2.1 | |
| Completeness [%] | 99.0 | 98.9 |
| Redundancy | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 298 | 14% PEG3350, 0.1 M magnesium acetate, 0.1 M HEPES, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
