6SJM

Crystal structure of the Retinoic Acid Receptor alpha in complex with compound 24 (JP175)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000
Spacegroup name	P 43 21 2
Unit cell lengths	63.998, 63.998, 109.596
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.250 - 2.520
R-factor	0.2074
Rwork	0.205
R-free	0.24700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lyq
RMSD bond length	0.010
RMSD bond angle	1.168
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.250	45.250	2.660
High resolution limit [Å]	2.520	7.970	2.520
Rmerge	0.071	0.048	0.992
Rmeas	0.080	0.052	1.054
Rpim	0.029	0.020	0.371
Number of reflections	8101	302	1164
<I/σ(I)>	12.7
Completeness [%]	99.2	98.2	100
Redundancy	7.3	6.6	7.7
CC(1/2)	0.998	0.996	0.777

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293.15	21% PEG 4000, 0.2 M ammonium acetate and 0.1 M tris, pH 7.5