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 |
