6Q6M

RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 1: 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	CCD
Collection date	2008-11-07
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97940
Spacegroup name	P 61 2 2
Unit cell lengths	102.015, 102.015, 128.860
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.350
R-factor	0.2485
Rwork	0.247
R-free	0.27080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5nti
RMSD bond length	0.010
RMSD bond angle	1.162
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.430
High resolution limit [Å]	2.350	2.350
Rmerge	0.068	0.327
Number of reflections	17081	1859
<I/σ(I)>	45.26	5.43
Completeness [%]	99.9	100
Redundancy	13.7	14.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.2	298	0.5% PEG MME 5k (w/v), 0.6 M KNa Tartrate 0.1M TRIS