6Q6O

RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 2 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	2010-06-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 61 2 2
Unit cell lengths	102.103, 102.103, 128.425
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.640 - 2.300
R-factor	0.2217
Rwork	0.221
R-free	0.24310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6q6m
RMSD bond length	0.008
RMSD bond angle	1.032
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.640	2.360
High resolution limit [Å]	2.300	2.300
Rmerge	0.054	0.360
Rmeas	0.055	0.370
Rpim	0.026	0.122
Number of reflections	18163
<I/σ(I)>	41.9	11
Completeness [%]	99.7	100
Redundancy	18.6	19.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.8	298	0.5% PEG MME 5k (w/v), 0.74M KNa Tartrate 0.1M TRIS