5LYQ

Crystal structure of the Retinoic Acid Receptor alpha in complex with a synthetic spiroketal agonist and a fragment of the TIF2 co-activator.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-003
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-08-05
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54178
Spacegroup name	P 43 21 2
Unit cell lengths	64.632, 64.632, 113.207
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.582 - 2.170
R-factor	0.2138
Rwork	0.212
R-free	0.25290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4oc7
RMSD bond length	0.003
RMSD bond angle	0.560
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.700	45.700	2.240
High resolution limit [Å]	2.170	8.950	2.170
Rmerge	0.097	0.019	0.892
Rmeas	0.102	0.020	0.978
Rpim	0.031	0.007	0.392
Total number of observations	136161	1822	6391
Number of reflections	13334
<I/σ(I)>	22.3	79.2	2.1
Completeness [%]	99.9	98.8	99
Redundancy	10.2	7.5	5.8
CC(1/2)	0.999	1.000	0.878

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	277	0.1 M MIB buffer pH 8, 25% (w/v) PEG 1500