4J8U

X-ray structure of NCP145 with chlorido(eta-6-p-cymene)(N-phenyl-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	MAR225
Wavelength(s)	1.14
Spacegroup name	P 21 21 21
Unit cell lengths	106.710, 109.930, 181.840
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	94.070 - 2.380
R-factor	0.25266
Rwork	0.252
R-free	0.27963
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3reh
RMSD bond length	0.009
RMSD bond angle	1.336
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	94.070	2.510
High resolution limit [Å]	2.380	2.380
Number of reflections	71204

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