4J8X

X-ray structure of NCP145 with bound chlorido(eta-6-p-cymene)(N-fluorophenyl-2-pyridinecarbothioamide)ruthenium(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	2011-07-03
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.50
Spacegroup name	P 21 21 21
Unit cell lengths	106.480, 109.820, 181.390
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	93.940 - 2.870
R-factor	0.23797
Rwork	0.237
R-free	0.28015
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.499
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	93.940	3.030
High resolution limit [Å]	2.870	2.870
Number of reflections	49232

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