5TBP

Crystal Structure of RXR-alpha ligand binding domain complexed with synthetic modulator K8003

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-D
Temperature [K]	100
Detector technology	AREA DETECTOR
Collection date	2013-04-07
Detector	RIGAKU
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	46.640, 99.380, 109.860
Unit cell angles	90.00, 99.15, 90.00

Refinement procedure

Resolution	36.150 - 2.600
R-factor	0.198
Rwork	0.196
R-free	0.24200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4n8r
RMSD bond length	0.002
RMSD bond angle	0.605
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((DEV_2645: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.150	2.700
High resolution limit [Å]	2.600	2.600
Rmerge	0.080	0.960
Number of reflections	30187
<I/σ(I)>	6.1	1.2
Completeness [%]	98.9	91.2
Redundancy	3.7	3.5
CC(1/2)	0.997	0.560

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6	293.15	0.2 ul of 0.35 mM protein and 0.6 mM ligand in 100 mM NaCl, 20 mM Tris-Cl were mixed with 0.2 ul of the well solution (20% PEG3330 and 0.2M Na Acetate)