5OBR
Aurora A kinase in complex with 2-(3-chloro-5-fluorophenyl)quinoline-4-carboxylic acid and JNJ-7706621
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 1 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-04-04 |
| Detector | DECTRIS PILATUS 300K |
| Wavelength(s) | 0.9184 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 83.700, 83.700, 169.700 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 41.850 - 2.620 |
| R-factor | 0.226 |
| Rwork | 0.223 |
| R-free | 0.29190 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.174 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.11.1_2575: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.850 | 2.770 |
| High resolution limit [Å] | 2.620 | 2.620 |
| Rmerge | 0.046 | 0.606 |
| Number of reflections | 11215 | 1735 |
| <I/σ(I)> | 26.2 | |
| Completeness [%] | 99.8 | 99.1 |
| Redundancy | 5.2 | 5.3 |
| CC(1/2) | 1.000 | 0.850 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 292 | 50 MM HEPES, 200 MM MAGNESIUM SULFATE, 20% PEG 3350 |
