6PS5
XFEL beta2 AR structure by ligand exchange from Timolol to Propranolol.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | FREE ELECTRON LASER |
| Source details | SACLA BEAMLINE BL3 |
| Synchrotron site | SACLA |
| Beamline | BL3 |
| Temperature [K] | 293 |
| Detector technology | CCD |
| Collection date | 2015-05-19 |
| Detector | MPCCD |
| Wavelength(s) | 1.76 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 42.730, 77.600, 173.880 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.440 - 2.900 |
| R-factor | 0.223 |
| Rwork | 0.221 |
| R-free | 0.25800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3d4s |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.920 |
| 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] | 46.440 | 3.130 |
| High resolution limit [Å] | 2.900 | 2.900 |
| Number of reflections | 13464 | 2674 |
| <I/σ(I)> | 2.8 | |
| Completeness [%] | 100.0 | |
| Redundancy | 104 | |
| CC(1/2) | 0.961 | 0.225 |
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 Propranolol |
