6BO1

Mono-adduct formed after 3 days in the reaction of dichlorido(1,3-dimethylbenzimidazol-2-ylidene)(eta6-p-cymene)ruthenium(II) with HEWL

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-06-23
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 43 21 2
Unit cell lengths	78.076, 78.076, 37.278
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.210 - 1.240
R-factor	0.2036
Rwork	0.202
R-free	0.23900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nhi
RMSD bond length	0.011
RMSD bond angle	1.496
Data reduction software	XDS (Jun 1, 2017)
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER (2.7.17)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	55.210	39.040	1.260
High resolution limit [Å]	1.240	6.790	1.240
Rmerge	0.072	0.048	3.295
Rmeas	0.075	0.050	3.429
Rpim	0.021	0.015	0.938
Number of reflections	33258	263	1576
<I/σ(I)>	17.7
Completeness [%]	100.0	99.8	99.9
Redundancy	14	10.6	13.1
CC(1/2)	0.999	0.996	0.403

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.7	294	Hen egg white lysozyme (100mg/mL), 0.8 M sodium chloride, and 0.1 M sodium acetate pH 4.7. Ru(II)(cymene)(1,3-dimethylbenzimidazol-2-ylidene)(chlorido)2 (1.04 mg, 1 mg/mL) soak occurred in 0.8 M sodium nitrate and 0.1 M sodium acetate pH 4.7