6Q7A

RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 4 AT 2.2A: Identification of N-aryl imidazoles as potent and selective RORgt inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2010-08-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00150
Spacegroup name	P 61 2 2
Unit cell lengths	102.201, 102.201, 129.582
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.890 - 2.200
R-factor	0.2369
Rwork	0.236
R-free	0.25090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6q6o
RMSD bond length	0.008
RMSD bond angle	1.001
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.890	2.256
High resolution limit [Å]	2.200	2.200
Rmerge	0.049	0.595
Rmeas	0.050	0.613
Rpim	0.044	0.281
Number of reflections	20861
<I/σ(I)>	39.8	5.7
Completeness [%]	99.8	100
Redundancy	16.5	16.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.8	298	0.5% PEG MME 5k (w/v), 0.4M KNa Tartrate, 0.1M TRIS