6E3G

Structure of RORgt in complex with a novel 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	2015-10-09
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97
Spacegroup name	P 41
Unit cell lengths	61.951, 61.951, 155.559
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.950 - 2.100
R-factor	0.1955
Rwork	0.193
R-free	0.24310
RMSD bond length	0.009
RMSD bond angle	1.385
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	61.950	50.000	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.136	0.035
Rmeas	0.152	0.039
Rpim	0.071	0.017	0.548
Number of reflections	34222	1751	1736
<I/σ(I)>	5.7
Completeness [%]	100.0	99.8	100
Redundancy	5	5.1	4.8
CC(1/2)		0.999	0.524

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	20% PEG3350, 0.2M AmmNitrate, 0.1M Citrate pH 6.0