4QIM

Structure of the human smoothened receptor in complex with ANTA XV

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2013-05
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.033
Spacegroup name	P 21 21 21
Unit cell lengths	42.830, 79.840, 170.070
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.640 - 2.610
R-factor	0.2255
Rwork	0.223
R-free	0.26290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Two independent search models of SMO and BRIL domains from PDB entry 4JKV
RMSD bond length	0.010
RMSD bond angle	0.970
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	BUSTER (2.10.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.690
High resolution limit [Å]	2.600	2.600
Rmerge	0.091	0.723
Number of reflections	17421
<I/σ(I)>	35	2
Completeness [%]	94.4	80.6
Redundancy	7.7	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Lipidic Cubic Phase (LCP)	7.2	293	100-115mM NH4Cl, 100mM HEPES pH7.2, 36% PEG400, Lipidic Cubic Phase (LCP), temperature 293K