4REE

Crystal Structure of TR3 LBD in complex with Molecule 6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2014-03-22
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	74.829, 76.615, 128.531
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.210 - 2.370
R-factor	0.20163
Rwork	0.200
R-free	0.24114
Structure solution method	AB INITIO PHASING
RMSD bond length	0.017
RMSD bond angle	1.806
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.410
High resolution limit [Å]	2.370	6.430	2.370
Rmerge	0.086	0.064	0.505
Number of reflections	30429
<I/σ(I)>	11.6
Completeness [%]	99.2	91.2	99.9
Redundancy	4.2	4	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	4.2	277	PEG4000, Sodium citrate, Glycerol, pH 4.2, vapor diffusion, temperature 277K