6PS4

XFEL beta2 AR structure by ligand exchange from Timolol to ICI-118551.

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	2014-11-05
Detector	CS-PAD CXI-1
Wavelength(s)	1.33
Spacegroup name	P 21 21 21
Unit cell lengths	41.500, 76.200, 171.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.360 - 2.600
R-factor	0.206
Rwork	0.204
R-free	0.24300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3d4s
RMSD bond length	0.009
RMSD bond angle	0.990
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]	37.360	2.760
High resolution limit [Å]	2.600	2.600
Number of reflections	17521	2801
<I/σ(I)>	4.7
Completeness [%]	100.0
Redundancy	338.5
CC(1/2)	0.990	0.250

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 ICI-118551