6BQG
Crystal structure of 5-HT2C in complex with ergotamine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL41XU |
| Synchrotron site | SPring-8 |
| Beamline | BL41XU |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-11-08 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 2 21 2 |
| Unit cell lengths | 49.840, 94.580, 145.160 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.290 - 3.000 |
| R-factor | 0.2627 |
| Rwork | 0.261 |
| R-free | 0.29090 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ib4 |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.515 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.12_2829: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 3.100 |
| High resolution limit [Å] | 3.000 | 3.000 |
| Rmerge | 0.078 | 0.402 |
| Number of reflections | 12052 | 943 |
| <I/σ(I)> | 21.6 | 5 |
| Completeness [%] | 83.4 | 67.8 |
| Redundancy | 13 | 6.1 |
| CC(1/2) | 1.000 | 0.900 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | LIPIDIC CUBIC PHASE | 293 | 0.1 M sodium citrate pH 6.0, 100mM (NH4)2SO4, 30% PEG400 |
