7OLS
MerTK kinase domain with type 1.5 inhibitor containing a di-methyl pyrazole group
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-07-07 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 92.710, 94.172, 71.627 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 66.070 - 1.890 |
| R-factor | 0.2215 |
| Rwork | 0.219 |
| R-free | 0.28190 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3brb |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.051 |
| 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] | 66.070 | 66.067 | 2.027 |
| High resolution limit [Å] | 1.890 | 6.109 | 1.895 |
| Rmerge | 0.071 | 0.033 | 1.234 |
| Rmeas | 0.078 | 0.036 | 1.356 |
| Rpim | 0.031 | 0.014 | 0.554 |
| Total number of observations | 4832 | 4838 | |
| Number of reflections | 16521 | 825 | 827 |
| <I/σ(I)> | 15.3 | 41.2 | 1.4 |
| Completeness [%] | 94.6 | 99.4 | 67.6 |
| Redundancy | 6.4 | 5.9 | 5.9 |
| CC(1/2) | 0.999 | 0.999 | 0.552 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293 | 0.1 M Tris pH 8.5, 4.3 M NaCl |
