7OLX
MerTK kinase domain with type 1.5 inhibitor containing a tri-methyl pyrazole group
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 1 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-05-30 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97856 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 91.979, 94.598, 71.822 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 65.950 - 1.980 |
| R-factor | 0.2054 |
| Rwork | 0.203 |
| R-free | 0.25100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3brb |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.152 |
| Data reduction software | autoPROC |
| Data scaling software | Aimless |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 65.950 | 65.945 | 2.123 |
| High resolution limit [Å] | 1.980 | 5.987 | 1.990 |
| Rmerge | 0.043 | 0.026 | 1.381 |
| Rmeas | 0.047 | 0.028 | 1.478 |
| Rpim | 0.017 | 0.011 | 0.522 |
| Total number of observations | 5389 | 6949 | |
| Number of reflections | 17475 | 873 | 875 |
| <I/σ(I)> | 19.7 | 57.4 | 1.3 |
| Completeness [%] | 94.2 | 99.7 | 59.6 |
| Redundancy | 7.2 | 6.2 | 7.9 |
| CC(1/2) | 0.999 | 0.999 | 0.565 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293 | 0.1 M Tris pH 8.5, 4.3 M NaCl |
