7VOD
Crystal structure of 5-HT2AR in complex with cariprazine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL45XU |
| Synchrotron site | SPring-8 |
| Beamline | BL45XU |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-07-06 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 2 21 |
| Unit cell lengths | 50.270, 55.040, 180.290 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.420 - 3.300 |
| R-factor | 0.2187 |
| Rwork | 0.218 |
| R-free | 0.23900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6a93 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.877 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.12-2829-000) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.420 | 3.560 |
| High resolution limit [Å] | 3.300 | 3.300 |
| Rmerge | 0.273 | 1.250 |
| Rmeas | 0.283 | 1.350 |
| Rpim | 0.072 | 0.472 |
| Number of reflections | 7889 | 1449 |
| <I/σ(I)> | 8.1 | 1.5 |
| Completeness [%] | 97.8 | 89.6 |
| Redundancy | 14.2 | 6.8 |
| CC(1/2) | 0.999 | 0.396 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | LIPIDIC CUBIC PHASE | 293.15 | 100 mM Tris/HCl, 100 mM Potassium formate, 30% PEG |
