6Q7H

RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 9 AT 2.3A: 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	2013-02-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.99999
Spacegroup name	P 61 2 2
Unit cell lengths	105.232, 105.232, 119.506
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.780 - 2.300
R-factor	0.234
Rwork	0.233
R-free	0.24910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6q7a
RMSD bond length	0.008
RMSD bond angle	1.066
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.780	2.360
High resolution limit [Å]	2.300	2.300
Rmerge	0.061	0.671
Rmeas	0.063	0.690
Number of reflections	17895
<I/σ(I)>	37.9	5.1
Completeness [%]	99.7	100
Redundancy	19.2	18.8
CC(1/2)	1.000	0.950

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.4	298	0.5% PEG MME 5k (w/v), 0.4M KNa Tartrate, 0.1M TRIS