6T4K

ROR(gamma)t ligand binding domain in complex with desmosterol 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	108.317, 108.317, 108.520
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	93.805 - 1.890
R-factor	0.1857
Rwork	0.185
R-free	0.20490
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]	93.805	93.900	1.920
High resolution limit [Å]	1.890	5.130	1.890
Rmerge	0.054
Rmeas	0.054
Rpim	0.006
Number of reflections	57044	1728	1493
<I/σ(I)>	51.1
Completeness [%]	100.0	100	99.8
Redundancy	78.1	69.1	80.2
CC(1/2)	1.000	1.000	0.867

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