7AB1
Crystal structure of MerTK kinase domain in complex with Gilteritinib
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 | 2020-01-23 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.976254 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 93.302, 94.120, 70.734 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.651 - 1.930 |
| R-factor | 0.2375 |
| Rwork | 0.234 |
| R-free | 0.29790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | pdbid 3BRB |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.534 |
| 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] | 46.651 | 46.651 | 2.051 |
| High resolution limit [Å] | 1.927 | 5.825 | 1.927 |
| Rmerge | 0.115 | 0.126 | 1.116 |
| Rmeas | 0.125 | 0.137 | 1.269 |
| Rpim | 0.050 | 0.054 | 0.594 |
| Total number of observations | 5878 | 4179 | |
| Number of reflections | 18953 | 948 | 949 |
| <I/σ(I)> | 9.8 | 18.8 | 1.5 |
| Completeness [%] | 88.3 | 99.9 | 56.3 |
| Redundancy | 5.3 | 6.2 | 4.4 |
| CC(1/2) | 0.996 | 0.994 | 0.808 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8.5 | 293 | 0.1M Tris pH 8.5, 4.3M NaCl |
