6DKI
Crystal structure of Trk-A in complex with the Pan-Trk Kinase Inhibitor, compound 19.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 93 |
| Detector technology | PIXEL |
| Collection date | 2013-06-13 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.640, 45.510, 79.320 |
| Unit cell angles | 90.00, 126.56, 90.00 |
Refinement procedure
| Resolution | 40.730 - 2.110 |
| R-factor | 0.186 |
| Rwork | 0.184 |
| R-free | 0.22700 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.970 |
| Data scaling software | SCALA |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.11.4) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.730 | 2.220 |
| High resolution limit [Å] | 2.110 | 2.110 |
| Number of reflections | 18843 | 2746 |
| <I/σ(I)> | 12.9 | |
| Completeness [%] | 99.0 | 99.7 |
| Redundancy | 3.3 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 294 | Well volume: 20.0 uL Well Ingredients: Polymer: 9.0 %w/v (3.6 uL of stock 50.0 %w/v) PEG 3350 Buffer: 15.8 %v/v (3.16 uL of stock 100.0 %v/v) tacsimate (pH 8.00) Additive: 0.025 M (5.0 uL of stock 0.1 M) TCEP hydrochloride Plate setup temperature: 13 C Plate incubation temperature: 21 C Drop volume from well: 0.01 uL Drop protein volume: 0.2 uL Protein: 6.30 mg/mL |
