6T4I

ROR(gamma)t ligand binding domain in complex with cholesterol and allosteric ligand MRL871

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.976254
Spacegroup name	P 61 2 2
Unit cell lengths	107.963, 107.963, 107.424
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.230 - 1.840
R-factor	0.1911
Rwork	0.190
R-free	0.21500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6sal
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	93.480	93.600	1.870
High resolution limit [Å]	1.840	4.990	1.840
Rmerge	0.062
Rmeas	0.063
Rpim	0.007
Number of reflections	60078	1839	1447
<I/σ(I)>	42.1
Completeness [%]	98.9	100	90.51
Redundancy	65.5	70.9	25.2
CC(1/2)	1.000	1.000	0.707

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.2 M MgCl2 + 6% PEG6K + 0.1M Tris