8WUY

Crystal Structure of TR3 LBD in complex with para-positioned 3,4,5-trisubstituted benzene derivatives

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	74.844, 76.441, 129.417
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.633 - 2.600
Rwork	0.201
R-free	0.24260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.563
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.640
High resolution limit [Å]	2.600	2.600
Number of reflections	23602	23602
<I/σ(I)>	19.769
Completeness [%]	99.9
Redundancy	6.3
CC(1/2)	0.889	0.883

Crystallization Conditions

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