29OB

Crystal structure of RORg LBD in complex with DHEA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-12-10
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	P 61 2 2
Unit cell lengths	101.141, 101.141, 139.666
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	74.210 - 3.600
R-factor	0.2504
Rwork	0.249
R-free	0.28280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.540
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (2.0_5936)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	74.210	4.540
High resolution limit [Å]	3.600	3.600
Number of reflections	4891	2253
<I/σ(I)>	3.55
Completeness [%]	92.4
Redundancy	4.9
CC(1/2)	0.988	0.776

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	20% PEG 8000 0.1M CAPS pH 10.5 0.2M NaCl