7W3P

Crystal structure of RORgamma in complex with natural inverse agonist

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-31
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97853
Spacegroup name	P 41 21 2
Unit cell lengths	61.689, 61.689, 159.466
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.530 - 1.770
R-factor	0.195
Rwork	0.193
R-free	0.23420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3l0l
RMSD bond length	0.021
RMSD bond angle	2.316
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.530	1.800
High resolution limit [Å]	1.770	1.770
Rmerge	0.181	0.775
Rmeas	0.189	0.820
Rpim	0.054	0.267
Number of reflections	31033	1518
<I/σ(I)>	15.5	3.9
Completeness [%]	100.0
Redundancy	12
CC(1/2)	0.983

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	0.1M BIS-TRIS pH 5.5, 3.0M Sodium chloride