5OBD

X-ray structure of the adduct formed upon reaction of ribonuclease A with the compound fac-[RuII(CO)3Cl2(N3-MIM), MIM=methyl-imidazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2014-05-28
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	99.628, 32.773, 72.246
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.250 - 1.980
R-factor	0.18142
Rwork	0.176
R-free	0.27936
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1JVT mol A
RMSD bond length	0.015
RMSD bond angle	1.626
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.250	2.100
High resolution limit [Å]	1.980	1.980
Rmerge	0.103	0.448
Number of reflections	15576
<I/σ(I)>	8.2	2.2
Completeness [%]	92.2	81.9
Redundancy	2.3	1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	22% PEG4K, 10 mM sodium cit-rate pH 5.1 Soaking: 14 days Ligand concentration: 5 mM