6T4U

ROR(gamma)t ligand binding domain in complex with 20-alpha-hydroxycholesterol and allosteric ligand MRL871

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.033208
Spacegroup name	P 61 2 2
Unit cell lengths	108.515, 108.515, 105.940
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	54.260 - 2.000
R-factor	0.194
Rwork	0.192
R-free	0.22810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6sal
RMSD bond length	0.007
RMSD bond angle	0.813
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	105.940	105.940	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.087
Rmeas	0.088
Rpim	0.015
Number of reflections	46074	362	1511
<I/σ(I)>	23.3
Completeness [%]	98.2
Redundancy	27.5
CC(1/2)	0.991	0.979	0.517

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	none - crystallized in storage buffer upon evaporation