6B33

Structure of RORgt in complex with a novel inverse agonist 3

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	2013-12-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.98
Spacegroup name	P 61
Unit cell lengths	99.211, 99.211, 126.332
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.010 - 2.480
R-factor	0.1953
Rwork	0.193
R-free	0.23910
RMSD bond length	0.011
RMSD bond angle	1.412
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	2.520
High resolution limit [Å]	2.480	6.730	2.480
Rmerge	0.075	0.028
Total number of observations	202120
Number of reflections	24960	1281	1247
<I/σ(I)>	11.1
Completeness [%]	100.0	99.5	100
Redundancy	8.1	8	7.9

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)