6PS1
XFEL beta2 AR structure by ligand exchange from Alprenolol to Timolol.
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 | 2014-11-03 |
| Detector | CS-PAD CXI-1 |
| Wavelength(s) | 1.33 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 41.730, 76.330, 172.000 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.860 - 3.200 |
| R-factor | 0.23 |
| Rwork | 0.229 |
| R-free | 0.26400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3d4s |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.960 |
| 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] | 30.900 | 3.580 |
| High resolution limit [Å] | 3.200 | 3.200 |
| Number of reflections | 9646 | 2666 |
| <I/σ(I)> | 5.7 | |
| Completeness [%] | 100.0 | |
| Redundancy | 670.8 | |
| CC(1/2) | 0.995 | 0.267 |
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 Timolol |
