4IB4
Crystal structure of the chimeric protein of 5-HT2B-BRIL in complex with ergotamine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-08 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0330 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 60.571, 119.750, 170.607 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 24.840 - 2.700 |
| R-factor | 0.2265 |
| Rwork | 0.224 |
| R-free | 0.26630 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3pbl |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.990 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.800 |
| High resolution limit [Å] | 2.700 | 2.700 |
| Rmerge | 0.150 | 0.910 |
| Number of reflections | 16041 | |
| <I/σ(I)> | 8.7 | 1.7 |
| Completeness [%] | 90.5 | 92.2 |
| Redundancy | 3.2 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Lipid Cubic Phase (LCP) | 8 | 293 | 100 mM Tris/HCl pH 8.0, 100 mM magnesium sulfate and 30% (v/v) PEG400, Lipid Cubic Phase (LCP) , temperature 293K |
