8FB1

HUMAN RETENOID-RELATED ORPHAN RECEPTOR-GAMMA (RORC2) LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 6a ANDINDAZOLE ACID BOUND IN H12-POCKET

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-11-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	47.160, 96.486, 56.797
Unit cell angles	90.00, 91.30, 90.00

Refinement procedure

Resolution	56.780 - 2.180
R-factor	0.2077
Rwork	0.205
R-free	0.25257
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	RORG5_IA_DIMER_P21.PDB
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	REFMAC (v5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	96.490	2.670
High resolution limit [Å]	2.180	2.180
Rmerge	0.086	0.404
Rmeas	0.103	0.483
Rpim	0.056	0.262
Total number of observations	86048	38851
Number of reflections	26306	11965
<I/σ(I)>	11.1	3.5
Completeness [%]	98.5
Redundancy	3.3	3.2
CC(1/2)	0.997	0.850

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	100 mM MES pH 5.9, 5 mM ammonium sulfate, 300 mM magnesium chloride, 10% N,N-dimethylformamide, and 14% PEG-MME-5000