6SGD
Nek2 kinase covalently bound to 2-arylamino-6-ethynylpurine inhibitor 24
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 80 |
| Detector technology | PIXEL |
| Collection date | 2009-02-20 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.97950 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 99.670, 56.690, 73.780 |
| Unit cell angles | 90.00, 129.71, 90.00 |
Refinement procedure
| Resolution | 30.350 - 2.000 |
| R-factor | 0.1996 |
| Rwork | 0.198 |
| R-free | 0.23380 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2w5h |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.773 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.750 | 2.110 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.109 | 0.692 |
| Rpim | 0.067 | 0.424 |
| Number of reflections | 21455 | 3143 |
| <I/σ(I)> | 8.2 | 2.2 |
| Completeness [%] | 99.6 | 99.9 |
| Redundancy | 3.6 | 3.7 |
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 |
