6B30

Structure of RORgt in complex with a novel inverse agonist 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-07
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.98
Spacegroup name	P 61
Unit cell lengths	97.217, 97.217, 131.561
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.690
R-factor	0.1914
Rwork	0.189
R-free	0.23440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.278
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.740
High resolution limit [Å]	2.690	7.290	2.690
Rmerge	0.078	0.032	0.859
Total number of observations	135322
Number of reflections	19499	986	970
<I/σ(I)>	11
Completeness [%]	99.3	96.6	99.7
Redundancy	6.9	7	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	1.6M Sodium Formate, 3% MPD, and 100 mM HEPES (pH 7.5)