6PS2

XFEL beta2 AR structure by ligand exchange from Timolol to Alprenolol.

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	2014-11-04
Detector	CS-PAD CXI-1
Wavelength(s)	1.33
Spacegroup name	P 21 21 21
Unit cell lengths	41.650, 76.240, 171.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.820 - 2.400
R-factor	0.183
Rwork	0.181
R-free	0.22400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3d4s
RMSD bond length	0.010
RMSD bond angle	1.030
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]	30.820	2.520
High resolution limit [Å]	2.400	2.400
Number of reflections	22282	2944
<I/σ(I)>	6.2
Completeness [%]	100.0
Redundancy	503.6
CC(1/2)	0.994	0.296

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 Alprenolol