7UY0
Crystal structure of human Fgr tyrosine kinase in complex with A-419259
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-D |
Synchrotron site | APS |
Beamline | 23-ID-D |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-11-09 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 1.03326 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.430, 112.090, 213.730 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 77.346 - 2.550 |
R-factor | 0.1883 |
Rwork | 0.186 |
R-free | 0.22290 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2src |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.14_3260) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 77.346 | 77.346 | 2.620 |
High resolution limit [Å] | 2.550 | 11.400 | 2.550 |
Rmerge | 0.120 | 0.056 | 1.180 |
Rmeas | 0.125 | 0.059 | 1.227 |
Total number of observations | 501528 | ||
Number of reflections | 39772 | 531 | 2917 |
<I/σ(I)> | 13.4 | 32.69 | 2.07 |
Completeness [%] | 100.0 | 99.6 | 100 |
Redundancy | 12.61 | 10.77 | 12.909 |
CC(1/2) | 0.998 | 0.997 | 0.770 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7.5 | 277 | For co-crystallization with A-419259, Fgr (3.2 mg/mL in 20 mM Tris-HCl, pH 8.3, 100 mM NaCl, and 2 mM TCEP) was mixed with 10 mM A-419259 (in 50% DMSO) to a final inhibitor concentration of 120 microM (0.3% DMSO final) and incubated for 30 min at 298 K prior to crystallization setup. Crystals were grown by sitting- and hanging-drop vapor diffusion at 277 K by mixing Fgr/A-419259 in a 1:1 ratio with the mother liquor (0.2 M sodium/potassium phosphate, 0.1 M Bis-Tris propane, pH 7.5, and 16% PEG 3350). To promote crystal growth, crystal seeds from initial needle-like crystals were added to the crystallization drops |