7AAY
Crystal structure of MerTK kinase domain in complex with Merestinib
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-08-02 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.97949 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 93.119, 130.983, 54.192 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.560 - 1.870 |
| R-factor | 0.1967 |
| Rwork | 0.195 |
| R-free | 0.22390 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | pdbid 3BRB |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.303 |
| Data reduction software | XDS |
| 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] | 46.560 | 46.560 | 2.075 |
| High resolution limit [Å] | 1.855 | 5.965 | 1.855 |
| Rmerge | 0.108 | 0.046 | 0.776 |
| Rmeas | 0.118 | 0.051 | 0.910 |
| Rpim | 0.047 | 0.020 | 0.466 |
| Total number of observations | 5683 | 3353 | |
| Number of reflections | 19081 | 952 | 954 |
| <I/σ(I)> | 10.6 | 28.7 | 1.4 |
| Completeness [%] | 93.8 | 99.9 | 63.6 |
| Redundancy | 6.3 | 6 | 3.5 |
| CC(1/2) | 0.998 | 0.998 | 0.582 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6.2 | 293 | 0.1M MES pH 6.2, 0.75M LiCl, 23% PEG 6k |
