6PS0
XFEL beta2 AR structure by ligand exchange from Alprenolol to Carazolol.
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 | 2014-11-02 |
| Detector | CS-PAD CXI-1 |
| Wavelength(s) | 1.33 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 41.540, 75.800, 170.380 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.700 - 3.400 |
| R-factor | 0.211 |
| Rwork | 0.208 |
| R-free | 0.26000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3d4s |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.010 |
| Data reduction software | CrystFEL |
| Data scaling software | CrystFEL |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.740 | 3.800 |
| High resolution limit [Å] | 3.400 | 3.400 |
| Number of reflections | 7931 | 2201 |
| <I/σ(I)> | 4.2 | |
| Completeness [%] | 100.0 | |
| Redundancy | 266.5 | |
| CC(1/2) | 0.963 | 0.317 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | LIPIDIC CUBIC PHASE | 293 | 0.1 M HEPES pH 7.0, 0.1 M Ammonium Sulfate, 30% PEG 400, 2 mM of target ligand Carazolol |
