7AW1
MerTK kinase domain in complex with a type 2 inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-09-16 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.92819 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 93.450, 94.740, 72.410 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.990 - 1.980 |
| R-factor | 0.203 |
| Rwork | 0.202 |
| R-free | 0.22500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | internal model |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.950 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 66.530 | 66.530 | 2.011 |
| High resolution limit [Å] | 1.977 | 5.365 | 1.977 |
| Rmerge | 0.035 | 0.021 | 0.817 |
| Rmeas | 0.038 | 0.023 | 0.890 |
| Rpim | 0.015 | 0.009 | 0.350 |
| Total number of observations | 148664 | 7093 | 7258 |
| Number of reflections | 22860 | 1241 | 1133 |
| <I/σ(I)> | 23.5 | 55.6 | 2.4 |
| Completeness [%] | 100.0 | 99.8 | 99.1 |
| Redundancy | 6.5 | 5.7 | 6.4 |
| CC(1/2) | 1.000 | 1.000 | 0.849 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8.5 | 293 | 4.0-4.5 M sodium chloride, 0.1 M Tris pH 8.5: 32 h soak with 20 % DMSO and 20 mM compound |
