5ZAN
Crystal Structure of Aurora-A in complex with a new Quinazoline inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U1 |
| Synchrotron site | SSRF |
| Beamline | BL17U1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-04-02 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 84.740, 84.740, 171.484 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.000 - 2.850 |
| R-factor | 0.25644 |
| Rwork | 0.255 |
| R-free | 0.28128 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4UTD |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.317 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.900 |
| High resolution limit [Å] | 2.850 | 2.850 |
| Rmerge | 0.066 | 0.561 |
| Number of reflections | 9017 | 428 |
| <I/σ(I)> | 54.4 | 5.8 |
| Completeness [%] | 98.8 | |
| Redundancy | 11.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 293 | 0.22M Sodium citrate tribasic dihydrate pH 6.0, 10%(v/v) 2-Propanol, 22(w/v) Polyethylene glycol 4,000 |
