6E0D

X-ray structure of a complex of thaumatin with xylene cyanol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	298
Detector technology	CCD
Collection date	2015-04-15
Detector	RIGAKU
Wavelength(s)	1.5419
Spacegroup name	P 41 21 2
Unit cell lengths	58.654, 58.654, 151.586
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.000 - 2.240
R-factor	0.12716
Rwork	0.125
R-free	0.16405
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.524
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.000	2.300
High resolution limit [Å]	2.230	2.230
Rmerge	0.048	0.069
Rmeas	0.052	0.096
Rpim	0.020	0.067
Number of reflections	12161	238
<I/σ(I)>	32.1	6.1
Completeness [%]	88.5	20.1
Redundancy	9.4	1.3
CC(1/2)	0.999	0.933

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	Sitting drop at room temperature with 0.6 ml reservoirs composed of 0.6 M to 1.0 M sodium tartrate titrated to pH 6.5. Drops composed of equal volumes of 50 mg/ml lyophilized thaumatin in water with the reservoir solution. Crystals appear after 12 hours and grow to full size over three days