7AYI
Crystal structure of Aurora A in complex with 7-(2-Anilinopyrimidin-4-yl)-1-benzazepin-2-one derivative (compound 2a)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06SA |
Synchrotron site | SLS |
Beamline | X06SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-04-18 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 0.99986 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 82.607, 82.607, 170.071 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 44.430 - 2.860 |
R-factor | 0.2539 |
Rwork | 0.252 |
R-free | 0.29740 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5one |
RMSD bond length | 0.011 |
RMSD bond angle | 0.964 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.1) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0222) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 44.430 | 44.430 | 3.010 |
High resolution limit [Å] | 2.860 | 9.040 | 2.860 |
Rmerge | 0.038 | 0.019 | 0.975 |
Rmeas | 0.042 | 0.020 | 1.095 |
Rpim | 0.015 | 0.007 | 0.368 |
Number of reflections | 8526 | 337 | 1186 |
<I/σ(I)> | 25.7 | 2.1 | |
Completeness [%] | 100.0 | 99.4 | 100 |
Redundancy | 8.4 | 7.1 | 8.6 |
CC(1/2) | 1.000 | 1.000 | 0.797 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277.15 | 18% PEG 3350 and 5% Tacsimate pH 7 |