6PLB

Adducts formed after 1 month in the reaction of dichlorido(1,3-dimethylbenzimida zol-2-ylidene)(eta5-pentamethylcyclopentadienyl)iridium(III) with HEWL

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 43 21 2
Unit cell lengths	78.338, 78.338, 37.833
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.200 - 1.300
R-factor	0.1526
Rwork	0.151
R-free	0.18960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nhi
RMSD bond length	0.005
RMSD bond angle	1.300
Data reduction software	XDS
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER (2.8.2)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.170	39.170	1.320
High resolution limit [Å]	1.300	7.120	1.300
Rmerge	0.116	0.159	2.654
Rmeas	0.118	0.163	2.706
Rpim	0.023	0.035	0.522
Total number of observations	779262	4776	38085
Number of reflections	29583	237	1420
<I/σ(I)>	17.9	33.1	2.4
Completeness [%]	100.0	99.8	100
Redundancy	26.3	20.2	26.8
CC(1/2)	0.997	0.991	0.708

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		297	Hen egg white lysozyme (100mg/mL), 0.8 M sodium chloride, and 0.1 M sodium acetate pH 4.7. Ir(III)(Cp*)(1,3-dimethylbenzimidazol-2-ylidene)(chlorido)2 (1.13 mg, 1 mg/mL) soak occurred in 0.8 M sodium nitrate and 0.1 M sodium acetate pH 4.7