4WHF

Crystal Structure of TR3 LBD in complex with 1-(3,4,5-trihydroxyphenyl)decan-1-one

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	2014-03-22
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	74.378, 76.440, 128.664
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.020 - 2.270
R-factor	0.21932
Rwork	0.217
R-free	0.26786
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.798
Data reduction software	HKL-2000
Data scaling software	HKL
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.340
High resolution limit [Å]	2.270	6.240	2.300
Rmerge	0.093	0.046	0.490
Rmeas	0.112	0.056	0.596
Rpim	0.062	0.031	0.331
Total number of observations	78624
Number of reflections	29178
<I/σ(I)>	10.2
Completeness [%]	84.8	71	88.2
Redundancy	2.7	2.8	2.6
CC(1/2)		0.992	0.728

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.2	277	PEG4000, Sodium citrate, Glycerol