2WTW
Aurora-A Inhibitor Structure (2nd crystal form)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-4 |
Synchrotron site | ESRF |
Beamline | ID14-4 |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | ADSC CCD |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 84.038, 84.038, 171.056 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 66.970 - 3.302 |
R-factor | 0.2363 |
Rwork | 0.234 |
R-free | 0.28830 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2dwb |
RMSD bond length | 0.004 |
RMSD bond angle | 0.820 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 72.900 | 3.480 |
High resolution limit [Å] | 3.300 | 3.300 |
Rmerge | 0.120 | 0.470 |
Number of reflections | 5790 | |
<I/σ(I)> | 20.6 | 7.7 |
Completeness [%] | 99.6 | 99.5 |
Redundancy | 14.8 | 14.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 0.1M MES SODIUM SALT PH6.5, 2.0M AMMONIUM SULFATE, 5%(W/V) PEG 400 |