6E3E

Structure of RORgt in complex with a novel inverse agonist.

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 4
Wavelength(s)	0.97
Spacegroup name	P 61
Unit cell lengths	99.661, 99.661, 125.280
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.000 - 2.470
R-factor	0.1746
Rwork	0.172
R-free	0.21350
RMSD bond length	0.010
RMSD bond angle	1.431
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.510
High resolution limit [Å]	2.470	6.700	2.470
Rmerge	0.056	0.030	0.959
Total number of observations	237220
Number of reflections	25214	1275	1239
<I/σ(I)>	16.9
Completeness [%]	99.6	97.3	99.4
Redundancy	9.4	8.8	9.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	2%MPD, 1.2M NaFormate, 0.1M Hepes 7.5