6A94
Crystal structure of 5-HT2AR in complex with zotepine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL32XU |
| Synchrotron site | SPring-8 |
| Beamline | BL32XU |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2017-04-17 |
| Detector | RAYONIX MX225-HS |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 279.180, 42.220, 91.710 |
| Unit cell angles | 90.00, 92.16, 90.00 |
Refinement procedure
| Resolution | 45.822 - 2.900 |
| R-factor | 0.2378 |
| Rwork | 0.236 |
| R-free | 0.26900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2rh1 |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.629 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.13_2998)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.822 | 2.860 |
| High resolution limit [Å] | 2.700 | 2.710 |
| Number of reflections | 30115 | |
| <I/σ(I)> | 6.48 | |
| Completeness [%] | 86.7 | |
| Redundancy | 21.1 | |
| CC(1/2) | 0.993 | 0.677 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | LIPIDIC CUBIC PHASE | 293 | 100 mM MES, pH 6.0, or HEPES, pH 7.0, 30% (v/v) PEG400, 100 mM Li-chloride, Na-acetate, or 14 other various salts from StockOptions Salt (Hampton Research) |
