2NP8
Structural Basis for the Inhibition of Aurora A Kinase by a Novel Class of High Affinity Disubstituted Pyrimidine Inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 4.2.2 |
| Synchrotron site | ALS |
| Beamline | 4.2.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-08-05 |
| Detector | NOIR-1 |
| Wavelength(s) | 1.24 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 81.544, 81.544, 172.038 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 70.530 - 2.250 |
| R-factor | 0.2457 |
| Rwork | 0.244 |
| R-free | 0.28340 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1mq4 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.149 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 70.000 | 2.330 |
| High resolution limit [Å] | 2.250 | 2.250 |
| Rmerge | 0.076 | 0.482 |
| Number of reflections | 16671 | |
| <I/σ(I)> | 8.6 | 1.8 |
| Completeness [%] | 99.4 | 99.9 |
| Redundancy | 4 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293 | 7% (w/v) PEG 400, 2.2 M ammonium sulfate, 0.1 M HEPES pH 7.5, VAPOR DIFFUSION, temperature 293K |
