7KQJ

CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(678-692) IN COMPLEX WITH A NOVEL TRICYCLIC-CARBOCYLIC RORGT INVERSE AGONIST

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	2017-10-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 41 21 2
Unit cell lengths	63.809, 63.809, 159.923
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.270 - 2.645
R-factor	0.2082
Rwork	0.206
R-free	0.25410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6u25
RMSD bond length	0.008
RMSD bond angle	0.930
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	BUSTER (2.11.7 (6-FEB-2020))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.270	2.910
High resolution limit [Å]	2.645	2.650
Rmerge	0.197	1.851
Number of reflections	6657	334
<I/σ(I)>	12.5	1.6
Completeness [%]	64.8	13.4
Redundancy	11.9	11.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	2% PEG3350, 0.2 M MAGNESIUM CHLORIDE, 0.1 M BIS-TRIS PH 5.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K