6O3C

Crystal structure of active Smoothened bound to SAG21k, cholesterol, and NbSmo8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	293.15
Detector technology	PIXEL
Collection date	2019-01-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033
Spacegroup name	P 2 2 21
Unit cell lengths	39.010, 121.090, 157.010
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.940 - 2.800
R-factor	0.248
Rwork	0.245
R-free	0.29440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5l7d 3p0g
RMSD bond length	0.008
RMSD bond angle	0.579
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.270	1.870
Number of reflections	18464	1732
<I/σ(I)>	5.48	0.92
Completeness [%]	96.2	94
Redundancy	6.63	3.5
CC(1/2)	0.992	0.230

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE		293.15	0.1 M MES pH 6.0, 0.1 M ammonium phosphate dibasic, 1.5% 1,2,3-Heptanetriol, 22% PEG 300