6P9F

Crystal structure of RAR-related orphan receptor C (NHIS-RORGT(244-487)-L6-SRC1(678-692)) in complex with a phenyl (3-phenylpyrrolidin-3-yl)sulfone inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-05-21
Detector	RAYONIX MX-300
Wavelength(s)	0.980
Spacegroup name	P 41
Unit cell lengths	64.128, 64.128, 159.666
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.130 - 2.800
R-factor	0.186
Rwork	0.184
R-free	0.22300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6o98
RMSD bond length	0.010
RMSD bond angle	1.070
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	159.670	2.950
High resolution limit [Å]	2.800	2.800
Rmerge	0.045	0.370
Number of reflections	15848	2302
<I/σ(I)>	24.4	5
Completeness [%]	100.0	100
Redundancy	6.4	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	20-26% PEG3350, 0.2 M magnesium chloride, 0.1 M Bis-Tris pH 5.5-6.5