5JVX

X-ray structure of the adduct formed in the reaction between thaumatin and a gold carbene compound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2015-12-21
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	P 41 21 2
Unit cell lengths	57.912, 57.912, 150.136
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.030 - 1.700
R-factor	0.17076
Rwork	0.170
R-free	0.18740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qy5
RMSD bond length	0.009
RMSD bond angle	1.385
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.910
High resolution limit [Å]	1.700	1.700
Rmerge	0.123	1.740
Rpim		0.480
Number of reflections	27058
<I/σ(I)>	37	1.7
Completeness [%]	93.0
Redundancy	20.9
CC(1/2)		0.590

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	298	0.2 M sodium tartrate pH 7.2, 20 % polyethylene glycol