6XAE

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

Replaces:  6W9J

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-08-31
Detector	RAYONIX MX-300
Wavelength(s)	.980
Spacegroup name	P 41 21 2
Unit cell lengths	62.236, 62.236, 156.811
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.850 - 2.257
R-factor	0.2106
Rwork	0.208
R-free	0.26500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6vqf
RMSD bond length	0.008
RMSD bond angle	0.910
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]	78.400	3.090
High resolution limit [Å]	2.257	2.930
Rmerge	0.204	1.078
Number of reflections	8048	1006
<I/σ(I)>	10.8	2.2
Completeness [%]	96.4	100
Redundancy	7.6	8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	295	PROTEIN AT 8-10MG/ML, WITH 0.2M MGCL2, 22% PEG3350, 0.1M BIS-TRIS PH 5.5, PH 0, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 295K