4WHG

Crystal Structure of TR3 LBD in complex with Molecule 3

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	74.551, 76.807, 128.944
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.260 - 2.180
R-factor	0.1874
Rwork	0.185
R-free	0.23470
RMSD bond length	0.020
RMSD bond angle	1.971
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	2.220
High resolution limit [Å]	2.180	5.910	2.180
Rmerge	0.081	0.046	0.476
Total number of observations	155445
Number of reflections	39232
<I/σ(I)>	12.9
Completeness [%]	97.8	82.3	98.2
Redundancy	4	3.7	3.8

Crystallization Conditions

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