6SGH
Nek2 kinase covalently bound to 2-arylamino-6-ethynylpurine inhibitor 66
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 80 |
| Detector technology | CCD |
| Collection date | 2010-02-10 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9763 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 101.020, 56.280, 74.010 |
| Unit cell angles | 90.00, 129.46, 90.00 |
Refinement procedure
| Resolution | 57.140 - 3.000 |
| R-factor | 0.23 |
| Rwork | 0.227 |
| R-free | 0.29050 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2w5h |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.658 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 57.140 | 3.160 |
| High resolution limit [Å] | 3.000 | 3.000 |
| Rmerge | 0.132 | 0.430 |
| Rpim | 0.104 | 0.336 |
| Number of reflections | 6371 | 926 |
| <I/σ(I)> | 5.1 | 2.2 |
| Completeness [%] | 97.7 | 98.3 |
| Redundancy | 2.3 | 2.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 291 | 50 mM Tris pH 8.5, 3% PEG 8000 |
