7LTY
Bruton's tyrosine kinase in complex with compound 23
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 31-ID |
Synchrotron site | APS |
Beamline | 31-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-11-07 |
Detector | RAYONIX MX-225 |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 71.478, 104.178, 38.165 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.650 - 1.690 |
R-factor | 0.1794 |
Rwork | 0.178 |
R-free | 0.20800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3gen |
RMSD bond length | 0.014 |
RMSD bond angle | 1.380 |
Data reduction software | XDS |
Phasing software | PHENIX |
Refinement software | PHENIX (1.19_4080) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 19.650 | 1.750 |
High resolution limit [Å] | 1.690 | 1.690 |
Rmerge | 0.117 | 0.669 |
Number of reflections | 32678 | 4380 |
<I/σ(I)> | 8.5 | |
Completeness [%] | 98.9 | |
Redundancy | 6.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.1M BisTRIS pH 6.5, 0.2M Ammonium Acetate, 0.1M Guanidine HCl, 20% PEG2200 MME |