6BR3

Structure of RORgt in complex with a novel inverse agonist TAK-828.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2015-04-13
Detector	ADSC QUANTUM 315r
Wavelength(s)	1
Spacegroup name	P 61
Unit cell lengths	99.537, 99.537, 127.524
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.000 - 3.000
R-factor	0.1979
Rwork	0.196
R-free	0.23870
RMSD bond length	0.009
RMSD bond angle	1.391
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	3.050
High resolution limit [Å]	3.000	8.130	3.000
Rmerge	0.178	0.045
Rmeas	0.188	0.047
Rpim	0.084	0.015	0.961
Total number of observations	136276
Number of reflections	14399	746	730
<I/σ(I)>	4.3
Completeness [%]	100.0	99.9	100
Redundancy	9.5	9.3	9.6
CC(1/2)		0.999	0.426

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	3%MDP, 1.6M NaFormate, 0.1M HEPES pH 7.5