6Z4Y
Crystal structure of Aurora A (STK6) in complex with macrocycle ODS2003208
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-09-29 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.96110 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 82.830, 82.830, 173.301 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 44.990 - 2.250 |
| R-factor | 0.2088 |
| Rwork | 0.206 |
| R-free | 0.25730 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5one |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.399 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA (3.3.20) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 55.260 | 55.256 | 2.370 |
| High resolution limit [Å] | 2.250 | 7.120 | 2.250 |
| Rmerge | 0.098 | 0.053 | 0.854 |
| Rmeas | 0.104 | 0.057 | 0.922 |
| Rpim | 0.034 | 0.020 | 0.340 |
| Number of reflections | 17488 | 673 | 2487 |
| <I/σ(I)> | 12.9 | 8.9 | 2.1 |
| Completeness [%] | 100.0 | 99.6 | 100 |
| Redundancy | 9.2 | 8.1 | 7.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277.15 | 15%(w/v) PEG 3350, 0.2M ammonium citrate |
