5E5F

X-ray structure of the complex between RNase A and compound 4-PF6 ([(PPh3)Au(mi-pbi)Pt(Me)(DMSO)][PF6]), the heterobimetallic derivative obtained in the reaction between the organometallic compound [Pt(pbi)(Me)(DMSO)], pbi=2-(2'-pyridil)benzimidazole (compound 3) and the gold(I) compound [Au(Ph3P)][PF6]

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2015-03-18
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	99.487, 31.215, 69.012
Unit cell angles	90.00, 90.69, 90.00

Refinement procedure

Resolution	69.000 - 1.680
R-factor	0.18601
Rwork	0.183
R-free	0.23404
RMSD bond length	0.018
RMSD bond angle	1.873
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]	69.000	1.710
High resolution limit [Å]	1.680	1.680
Rmerge		0.294
Number of reflections	23228
<I/σ(I)>	6.5	2
Completeness [%]	95.0	88.5
Redundancy	2.4	1.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	RNase A crystals were obtained using the procedure previously described by Vitagliano et al., 200028. Briefly, crystals of the protein were grown by hanging drop vapor diffusion method using a reservoir solution containing 22-24 % (w/v) PEG4K, 10 mM sodium citrate pH 5.1-5.3. The crystals are monoclinic, space group C2, with two molecules in the asymmetric unit. The adducts were prepared by a three-days soaking in a solution that comprised the standard mother liquor used for the crystal growth to which a 2.5-5 mM solution of each compound was added. Crystal soaked in this solution were mounted for the X-ray data collection without using a cryoprotectant, as done in previous studies30.