6W9H

SUBSTITUTED BENZYLOXYTRICYCLIC COMPOUNDS AS RETINOIC ACID-RELATED ORPHAN RECEPTOR GAMMA T AGONISTS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-12-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	61.729, 61.729, 155.778
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.390 - 1.995
R-factor	0.2014
Rwork	0.198
R-free	0.25790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6vqf
RMSD bond length	0.009
RMSD bond angle	0.890
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	BUSTER (2.11.7 (6-FEB-2020))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.390	2.150
High resolution limit [Å]	1.995	2.000
Rmerge	0.159	1.945
Number of reflections	15332	1000
<I/σ(I)>	12.7	1.4
Completeness [%]	71.9	18.1
Redundancy	12.3	10.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	protein at 8-10mg/ml, with 0.2M MgCl2, 22% PEG3350, 0.1M Bis-Tris pH 5.5