3H9F
Crystal Structure of Human Dual Specificity Protein Kinase (TTK) in complex with a pyrimido-diazepin ligand
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-04-16 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9782 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 70.690, 110.750, 115.200 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.000 - 2.600 |
| R-factor | 0.21 |
| Rwork | 0.207 |
| R-free | 0.25300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3cek |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.471 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.3.9) |
| Phasing software | PHASER (2.1.4) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.414 | 2.740 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.061 | 0.733 |
| Number of reflections | 14201 | |
| <I/σ(I)> | 14.4 | 2 |
| Completeness [%] | 99.7 | 100 |
| Redundancy | 3.9 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 277 | 25% PEG3350, 0.2M MgCl2, 0.1M BT pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
