6W9I

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	2015-08-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	61.681, 61.681, 155.162
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.320 - 1.608
R-factor	0.1954
Rwork	0.193
R-free	0.23550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6vqf
RMSD bond length	0.008
RMSD bond angle	0.840
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]	57.320	1.770
High resolution limit [Å]	1.608	1.610
Rmerge	0.084	1.335
Number of reflections	29073	1453
<I/σ(I)>	17.4	1.6
Completeness [%]	72.9	15.1
Redundancy	12.4	9.7

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