3EN7
Targeted polypharmacology: crystal structure of the c-Src kinase domain in complex with S1, a multitargeted kinase inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.2.2 |
Synchrotron site | ALS |
Beamline | 8.2.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-07-09 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.000 |
Spacegroup name | P 1 |
Unit cell lengths | 42.429, 62.984, 74.028 |
Unit cell angles | 100.84, 91.81, 89.61 |
Refinement procedure
Resolution | 37.130 - 2.810 |
R-factor | 0.20921 |
Rwork | 0.207 |
R-free | 0.25740 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.013 |
RMSD bond angle | 1.538 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.900 |
High resolution limit [Å] | 2.800 | 6.030 | 2.800 |
Rmerge | 0.124 | 0.054 | 0.497 |
Number of reflections | 18046 | ||
<I/σ(I)> | 11.763 | ||
Completeness [%] | 98.8 | 99.8 | 98.2 |
Redundancy | 3.8 | 3.9 | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | 16 mg/mL kinase, 50 mM Tris-HCl, 100 mM NaCl, 5% (v/v) glycerol mixed 1:1 with 18% (w/v) glycerol precipitant well solution, pH 8.0, vapor diffusion, hanging drop, temperature 298K |