7W3Q

Crystal structure of RORgamma in complex with natural inverse agonist

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2020-06-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97918
Spacegroup name	P 41 21 2
Unit cell lengths	61.782, 61.782, 156.217
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.450 - 2.000
R-factor	0.2096
Rwork	0.207
R-free	0.26510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3l0l
RMSD bond length	0.018
RMSD bond angle	1.931
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.450	2.110
High resolution limit [Å]	2.000	2.000
Rmerge	0.168	1.392
Rmeas	0.183
Rpim	0.071	0.603
Number of reflections	21321	3027
<I/σ(I)>	11.1
Completeness [%]	100.0
Redundancy	12.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	0.2M Magnesium chloride hexahydrate, 0.1M BIS-TRIS pH 5.5, 25% w/v Polyethylene glycol 3350