4J8W

X-ray structure of NCP145 with chlorido(eta-6-p-cymene)(N-fluorophenyl-2-pyridinecarbothioamide)osmium(II)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	90
Detector technology	CCD
Collection date	2011-07-01
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.14
Spacegroup name	P 21 21 21
Unit cell lengths	106.780, 109.730, 181.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	93.960 - 2.410
R-factor	0.26535
Rwork	0.265
R-free	0.27513
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.281
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	93.960	2.540
High resolution limit [Å]	2.410	2.410
Number of reflections	80095

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	291	40 mM MnCl2, 30 mM KCl, 20 mM K-Cacodylate pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K