6ME5
XFEL crystal structure of human melatonin receptor MT1 in complex with agomelatine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | FREE ELECTRON LASER |
| Source details | SLAC LCLS BEAMLINE CXI |
| Synchrotron site | SLAC LCLS |
| Beamline | CXI |
| Temperature [K] | 293 |
| Detector technology | PIXEL |
| Collection date | 2017-12-07 |
| Detector | CS-PAD CXI-1 |
| Wavelength(s) | 1.30 |
| Spacegroup name | P 4 21 2 |
| Unit cell lengths | 122.200, 122.200, 122.800 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.870 - 3.200 |
| R-factor | 0.234 |
| Rwork | 0.232 |
| R-free | 0.25700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4s0v |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.930 |
| Data reduction software | CrystFEL (0.6.2) |
| Data scaling software | CrystFEL (0.6.2) |
| Phasing software | PHASER (2.1) |
| Refinement software | BUSTER (2.10.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 28.900 | 3.420 |
| High resolution limit [Å] | 3.200 | 3.200 |
| Number of reflections | 15917 | |
| <I/σ(I)> | 8.7 | 0.7 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 15917 | 151.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | LIPIDIC CUBIC PHASE | 293 | 60-100 mM potassium phosphate monobasic, 32-35% (vol/vol) PEG 400, 100 mM HEPES pH 7.0, 1 mM ligand, 2.5% (vol/vol) DMSO, 1.5% (vol/vol) propan-2-ol |
