3EN5
Targeted polypharmacology: crystal structure of the c-Src kinase domain in complex with PP494, a multitargeted kinase inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.2.1 |
Synchrotron site | ALS |
Beamline | 8.2.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-07-19 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.000 |
Spacegroup name | P 1 |
Unit cell lengths | 42.296, 62.985, 74.144 |
Unit cell angles | 101.14, 92.15, 90.12 |
Refinement procedure
Resolution | 43.150 - 2.660 |
R-factor | 0.20644 |
Rwork | 0.204 |
R-free | 0.24788 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.014 |
RMSD bond angle | 1.601 |
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 | 2.740 |
High resolution limit [Å] | 2.650 | 5.710 | 2.650 |
Rmerge | 0.153 | 0.070 | 0.417 |
Number of reflections | 21229 | ||
<I/σ(I)> | 9.621 | ||
Completeness [%] | 98.4 | 99.6 | 97 |
Redundancy | 3.6 | 3.9 | 2.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | 26 mg/mL kinase, 50 mM Tris-HCl, 100 mM NaCl, 5% (v/v) glycerol mixed 1:1 with 22% (w/v) glycerol precipitant well solution, pH 8.0, vapor diffusion, hanging drop, temperature 298K |