6SGI
Nek2 kinase bound to inhibitor 96
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| 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 | 99.390, 57.040, 78.400 |
| Unit cell angles | 90.00, 133.07, 90.00 |
Refinement procedure
| Resolution | 38.790 - 2.300 |
| R-factor | 0.2157 |
| Rwork | 0.213 |
| R-free | 0.26580 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2w5a |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.592 |
| 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] | 38.790 | 2.420 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.185 | 1.002 |
| Rpim | 0.128 | 0.731 |
| Number of reflections | 14376 | 2038 |
| <I/σ(I)> | 4.8 | 1.1 |
| Completeness [%] | 99.6 | |
| Redundancy | 3 |
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 |
