6T4W

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

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	2019-07-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.033218
Spacegroup name	P 61 2 2
Unit cell lengths	108.317, 108.317, 99.332
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	54.160 - 1.710
R-factor	0.16167
Rwork	0.160
R-free	0.20003
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6sal
RMSD bond length	0.007
RMSD bond angle	1.150
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	54.160	54.160	1.750
High resolution limit [Å]	1.710	7.650	1.710
Rmerge	0.116
Rmeas	0.117
Rpim	0.019
Number of reflections	37690	519	2740
<I/σ(I)>	18.6
Completeness [%]	99.9
Redundancy	37.3
CC(1/2)	0.999	0.999	0.731

Crystallization Conditions

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