5V4G

Ruthenium(II)(cymene)(chlorido)2-lysozyme adduct with two binding sites

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	2015-06-10
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 43 21 2
Unit cell lengths	80.282, 80.282, 36.928
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.770 - 1.200
R-factor	0.1781
Rwork	0.177
R-free	0.20600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nhi
RMSD bond length	0.010
RMSD bond angle	1.494
Data reduction software	XDS (Oct 15, 2015)
Data scaling software	Aimless (0.5.24)
Phasing software	PHASER (2.6.1)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	56.770	40.140	1.220
High resolution limit [Å]	1.200	6.570	1.200
Rmerge	0.079	0.046	2.404
Rmeas	0.082	0.049	2.520
Rpim	0.022	0.014	0.736
Number of reflections	38333		1851
<I/σ(I)>	16.2
Completeness [%]	99.9	99.8	98.9
Redundancy	14	11.1	11
CC(1/2)	0.999	0.997	0.362

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.7	294	100mg/mL hen egg white lysozyme, 0.8 M NaCl, 0.1 M sodium acetate pH 4.7