5MJ5

Crystal structure of the Retinoid X Receptor alpha in complex with synthetichonokiol derivative 3 and a fragment of the TIF2 co-activator.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-04-18
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.0331
Spacegroup name	P 43 21 2
Unit cell lengths	68.159, 68.159, 109.719
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.897 - 1.900
R-factor	0.1975
Rwork	0.197
R-free	0.24280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ec9
RMSD bond length	0.001
RMSD bond angle	0.361
Data reduction software	iMOSFLM (7.2.1)
Data scaling software	Aimless (0.5.28)
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX (1.10.1-2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	68.160	68.160	1.940
High resolution limit [Å]	1.900	9.110	1.900
Rmerge	0.079	0.051	1.064
Number of reflections	21110
<I/σ(I)>	22.1
Completeness [%]	99.9	99.9	99.2
Redundancy	20.9	17.9	9.8
CC(1/2)	0.999	0.999	0.510

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	0.1 M PIPES, pH 7.0, 0.1 M NaCl, 22% PEG 2K MME