5E5E

X-ray structure of the adduct formed in the reaction between RNase A and a neutral organometallic derivative [Pt(pbi)(Me)(DMSO)], pbi=2-(2'-pyridil)benzimidazole (compound 3)

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	100.398, 32.768, 72.540
Unit cell angles	90.00, 89.82, 90.00

Refinement procedure

Resolution	72.500 - 1.980
R-factor	0.1949
Rwork	0.192
R-free	0.25392
RMSD bond length	0.013
RMSD bond angle	1.582
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]	72.500	2.010
High resolution limit [Å]	1.980	1.980
Rmerge	0.087	0.408
Number of reflections	16494
<I/σ(I)>	4.8
Completeness [%]	98.8
Redundancy	3.4	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.1	298	RNase A crystals 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 adduct was 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 mM solution of compound 3was added