7JTW

Crystal structure of RORgt with compound (4R)-6-[(2,5-dichloro-3-{[(2R,4R)-1-(cyclopentanecarbonyl)-2-methylpiperidin-4-yl]oxy}phenyl)amino]-6-oxo-4-phenylhexanoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	80
Detector technology	PIXEL
Collection date	2016-02-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	61.991, 61.991, 156.838
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.220 - 1.900
R-factor	0.1994
Rwork	0.198
R-free	0.23310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6o3z
Data reduction software	XDS
Data scaling software	Aimless (0.5.15)
Phasing software	PHASER
Refinement software	PHENIX (v1.18.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.220	29.220	1.940
High resolution limit [Å]	1.900	8.910	1.900
Rmerge	0.143	0.044	1.655
Total number of observations	319741	3147	20753
Number of reflections	25043	303	1637
<I/σ(I)>	14.8	45	1.9
Completeness [%]	100.0	97.8	100
Redundancy	12.8	10.4	12.7
CC(1/2)	0.999	0.999	0.647

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293	20% PEG3350, 100 mM sodium citrate, pH 5