7NEC

ROR(gamma)t ligand binding domain in complex with allosteric ligand FM217

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-03
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	P 61 2 2
Unit cell lengths	108.346, 108.346, 99.447
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	93.830 - 1.950
R-factor	0.1973
Rwork	0.195
R-free	0.23520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6sal
Data reduction software	DIALS
Data scaling software	Aimless (7.1.010)
Phasing software	MOLREP
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	93.830	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.200
Number of reflections	25713	1763
<I/σ(I)>	12.4	1
Completeness [%]	100.0	99.9
Redundancy	39.1
CC(1/2)	0.999	0.449

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	1.6M AmSO4 + 0.1 Tris (pH 8.5)