6R4A
Aurora-A in complex with shape-diverse fragment 55
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-02-06 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9282 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 81.370, 81.370, 175.959 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 29.327 - 1.937 |
| R-factor | 0.1928 |
| Rwork | 0.191 |
| R-free | 0.23390 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ceg |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.167 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.330 | 1.990 |
| High resolution limit [Å] | 1.937 | 1.940 |
| Rmerge | 0.059 | 0.781 |
| Rpim | 0.014 | 0.193 |
| Number of reflections | 26496 | 1884 |
| <I/σ(I)> | 32.1 | 3.7 |
| Completeness [%] | 99.9 | 99 |
| Redundancy | 18.9 | 17 |
| CC(1/2) | 1.000 | 0.890 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 298 | 0.1 M Tris, pH 8.5: 0.5 M NaCl: 0.2 M MgCl2: 32.5 % v/v PEG 3350 |
