8GXP

Complex structure of RORgama with betulinic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9791
Spacegroup name	P 41 21 2
Unit cell lengths	62.124, 62.124, 160.561
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.370 - 2.450
R-factor	0.2114
Rwork	0.209
R-free	0.26170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6j3n
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.370	2.547
High resolution limit [Å]	2.449	2.449
Number of reflections	11716	123
<I/σ(I)>	12.9
Completeness [%]	95.6
Redundancy	13.92
CC(1/2)	0.997	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.9	293	0.35M NaH2PO4, 0.65M KH2PO4, pH6.9