3EN6
Targeted polypharmacology: crystal structure of the c-Src kinase domain in complex with PP102, 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 | 2007-07-01 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.000 |
Spacegroup name | P 1 |
Unit cell lengths | 42.439, 63.046, 74.579 |
Unit cell angles | 101.31, 91.17, 89.62 |
Refinement procedure
Resolution | 43.220 - 2.390 |
R-factor | 0.21277 |
Rwork | 0.210 |
R-free | 0.25858 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.016 |
RMSD bond angle | 1.659 |
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 | 2.490 |
High resolution limit [Å] | 2.390 | 5.170 | 2.390 |
Rmerge | 0.082 | 0.048 | 0.366 |
Number of reflections | 28471 | ||
<I/σ(I)> | 14.475 | ||
Completeness [%] | 96.1 | 99.6 | 81.1 |
Redundancy | 3.7 | 3.9 | 2.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | 14 mg/mL kinase, 50 mM Tris-HCl, 100 mM NaCl, 5% (v/v) glycerol mixed 1:1 with 20% (w/v) glycerol precipitant well solution, pH 8.0, vapor diffusion, hanging drop, temperature 298K |