8FAV

HUMAN RETENOID-RELATED ORPHAN RECEPTOR-GAMMA (RORC2) LIGAND-BINDING DOMAIN IN COMPLEX WITH COMPOUND 5 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	2014-11-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	47.088, 96.922, 56.914
Unit cell angles	90.00, 91.26, 90.00

Refinement procedure

Resolution	56.900 - 1.850
R-factor	0.19414
Rwork	0.192
R-free	0.23260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	RORG5_IA_DIMER_P21.PDB
RMSD bond length	0.022
RMSD bond angle	0.704
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	REFMAC (v5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	96.920	2.070
High resolution limit [Å]	1.850	1.850
Rmerge	0.076	0.440
Rmeas	0.092	0.523
Rpim	0.050	0.279
Total number of observations	142166	41020
Number of reflections	42348	11991
<I/σ(I)>	11	3
Completeness [%]	97.2
Redundancy	3.4	3.4
CC(1/2)	0.989	0.837

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