4OOO

X-ray structure of the lysozyme derivative of tetrakis(acetato)chlorido diruthenium(II,III) complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	78.292, 78.292, 37.119
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.360 - 2.150
R-factor	0.19172
Rwork	0.189
R-free	0.25431
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	PDb 4J1A without solvent and ligands
RMSD bond length	0.019
RMSD bond angle	1.762
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.360	2.190
High resolution limit [Å]	2.150	2.150
Rmerge	0.133	0.535
Number of reflections	6686
<I/σ(I)>		6
Completeness [%]	99.0	100
Redundancy	11.8	12.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.2		Crystals of HEWL in the presence of the diruthernium compound (1:10 ratio) suitable for X-ray diffraction were grown at 293 K using the hanging drop vapour diffusion method, 1.0-1.2 mol L-1 NaCl as a precipitating agent in 0.050 mol L-1 acetate buffer at pH 4.2 and protein concentration 15 mg mL-1. , VAPOR DIFFUSION, HANGING DROP