6D35

Crystal structure of Xenopus Smoothened in complex with cholesterol

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]	80
Detector technology	PIXEL
Collection date	2017-11-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0333
Spacegroup name	C 1 2 1
Unit cell lengths	147.551, 77.262, 103.343
Unit cell angles	90.00, 108.31, 90.00

Refinement procedure

Resolution	36.098 - 3.900
R-factor	0.2577
Rwork	0.253
R-free	0.30450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6d32
RMSD bond length	0.003
RMSD bond angle	0.656
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.970
High resolution limit [Å]	3.900	10.550	3.900
Rmerge	0.192	0.068	0.526
Rmeas	0.239	0.084	0.706
Rpim	0.139	0.047	0.466
Total number of observations	18197
Number of reflections	8172	484	308
<I/σ(I)>	5
Completeness [%]	79.3	89.3	60.2
Redundancy	2.2	2.9	1.5
CC(1/2)		0.992	0.474

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE		293	Reconstituted in 10:1 monoolein:cholesterol mix. Precipitant solution: 35-45% PEG 300, 300-500 mM LiSO4, 0.1 M MES pH 6-6.5