4RE8

Crystal Structure of TR3 LBD in complex with Molecule 5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2014-05-23
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	74.635, 76.524, 128.627
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.460 - 2.160
R-factor	0.21098
Rwork	0.208
R-free	0.26862
Structure solution method	AB INITIO PHASING
RMSD bond length	0.016
RMSD bond angle	1.593
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	2.190
High resolution limit [Å]	2.150	5.830	2.150
Rmerge	0.057	0.036	0.515
Number of reflections	27893
<I/σ(I)>	14
Completeness [%]	70.1	76.7	66.1
Redundancy	2.8	2.7	2.5

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