9BHJ
MerTK in complex with small molecule 6-{1-[([1,1'-biphenyl]-4-yl)carbamoyl]azetidin-3-yl}-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-01-31 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.000000 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 79.620, 79.620, 135.203 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 68.610 - 2.294 |
| R-factor | 0.2202 |
| Rwork | 0.218 |
| R-free | 0.25170 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.890 |
| Data reduction software | XDS |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.8 (16-JUL-2021)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 68.610 | 2.340 |
| High resolution limit [Å] | 2.290 | 2.290 |
| Rmerge | 0.081 | 1.122 |
| Number of reflections | 20147 | 403 |
| <I/σ(I)> | 18.2 | |
| Completeness [%] | 100.0 | |
| Redundancy | 10.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 296 | 3.0 M sodium chloride, 0.1 M Bis-Tris, pH 5.5 |
