4PRJ
Aurora A kinase domain with compound 2 (N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.1 |
| Synchrotron site | ALS |
| Beamline | 5.0.1 |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2011-03-30 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9775 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 81.973, 81.973, 163.005 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 43.150 - 2.800 |
| R-factor | 0.2325 |
| Rwork | 0.229 |
| R-free | 0.27510 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1mq4 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.970 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.4) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.150 | |
| High resolution limit [Å] | 2.800 | 2.800 |
| Number of reflections | 8498 | |
| <I/σ(I)> | 15 | |
| Completeness [%] | 99.6 | |
| Redundancy | 5.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 291 | 30% w/v PEG1500, 0.2 M lithium sulfate, 0.1 M Tris, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K |
