6R4D
Aurora-A in complex with shape-diverse fragment 58
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 | 82.760, 82.760, 173.688 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 28.948 - 2.009 |
R-factor | 0.197 |
Rwork | 0.195 |
R-free | 0.23290 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ceg |
RMSD bond length | 0.008 |
RMSD bond angle | 1.171 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 28.950 | 2.060 |
High resolution limit [Å] | 2.009 | 2.010 |
Rmerge | 0.061 | 0.790 |
Rpim | 0.019 | 0.186 |
Number of reflections | 24284 | 1692 |
<I/σ(I)> | 29 | 3.1 |
Completeness [%] | 99.8 | 97.3 |
Redundancy | 18.8 | 18.4 |
CC(1/2) | 1.000 | 0.930 |
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 |