7AVZ
MerTK kinase domain in complex with a bisaminopyrimidine inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-09-10 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97950 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 92.640, 93.320, 71.690 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.960 - 2.040 |
| R-factor | 0.207 |
| Rwork | 0.206 |
| R-free | 0.22900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | internal model |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.930 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.27) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 46.660 | 46.660 | 2.090 |
| High resolution limit [Å] | 2.040 | 9.120 | 2.040 |
| Rmerge | 0.044 | 0.015 | 1.222 |
| Rmeas | 0.048 | 0.016 | 1.324 |
| Rpim | 0.019 | 0.007 | 0.505 |
| Total number of observations | 131696 | 1404 | 9839 |
| Number of reflections | 20121 | 263 | 1459 |
| <I/σ(I)> | 23.4 | 95.4 | 1.6 |
| Completeness [%] | 99.8 | 98.7 | 99.9 |
| Redundancy | 6.5 | 5.3 | 6.7 |
| CC(1/2) | 1.000 | 1.000 | 0.676 |
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: 16 h soak with 20 % DMSO and 20 mM compound |
