4Y85
Crystal structure of COT kinase domain in complex with 5-(5-(1H-indol-3-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,4-oxadiazol-2-amine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-04-06 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 147.978, 85.113, 85.964 |
| Unit cell angles | 90.00, 91.06, 90.00 |
Refinement procedure
| Resolution | 46.600 - 2.330 |
| R-factor | 0.1787 |
| Rwork | 0.177 |
| R-free | 0.20720 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.980 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | BUSTER-TNT (BUSTER 2.11.5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 73.770 | 2.400 |
| High resolution limit [Å] | 2.330 | 2.330 |
| Rmerge | 0.390 | |
| Number of reflections | 45307 | |
| <I/σ(I)> | 10.55 | 3.27 |
| Completeness [%] | 99.0 | 94 |
| Redundancy | 3.72 | 3.19 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 298 | 0.1 M HEPES pH 7.2, 24% PEGMME 550, 0.05 M MgCl2 |
