6B31

Structure of RORgt in complex with a novel inverse agonist 2

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	2012-04-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.98
Spacegroup name	P 61
Unit cell lengths	96.428, 96.428, 130.846
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 3.180
R-factor	0.1649
Rwork	0.161
R-free	0.24530
RMSD bond length	0.010
RMSD bond angle	1.599
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.230
High resolution limit [Å]	3.180	8.620	3.180
Rmerge	0.085	0.029	0.652
Total number of observations	54865
Number of reflections	11664	609	571
<I/σ(I)>	9
Completeness [%]	100.0	99.7	100
Redundancy	4.7	4.6	4.7

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)