4REF

Crystal Structure of TR3 LBD_L449W in complex with Molecule 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2013-04-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	74.200, 76.843, 128.079
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.030 - 2.100
R-factor	0.18947
Rwork	0.187
R-free	0.22974
Structure solution method	AB INITIO PHASING
RMSD bond length	0.020
RMSD bond angle	1.872
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	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.064	0.032	0.375
Number of reflections	42959
<I/σ(I)>	13.8
Completeness [%]	98.9	91	99.8
Redundancy	4.6	4.4	4.6

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