5E9R

X-ray structure of the complex between lysozyme and the compound fac, cis-[RuII(CO)3Cl2(N3-MBI), MBI=N-methyl-benzimidazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-26
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	78.500, 78.500, 36.309
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.500 - 2.250
R-factor	0.15626
Rwork	0.152
R-free	0.23734
RMSD bond length	0.014
RMSD bond angle	2.781
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.500	2.290
High resolution limit [Å]	2.250	2.250
Rmerge	0.085	0.436
Number of reflections	5740
<I/σ(I)>	12.9	5
Completeness [%]	99.4	100
Redundancy	6.2	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	Hen egg white lysozyme was incubated for 2 h in the presence of Ru-MBI in 1:10 protein to metal compound ratio. The adduct was then crystallized by using the hanging drop vapour diffusion method. Drops of 1 microliter were prepared at room temperature mixing 0.5 microliter of adduct at concentration 15 mg/mL with an equal amount of a reservoir constituted by 1.1 M NaCl, 0.1 M acetate buffer, pH 4.0. Crystals of the adduct grow within 24-48 hours.