3MVY

X-ray structure of the diatomic oxo-intermediate NikA/1-Int', prior hydroxylation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Detector technology	CCD
Collection date	2009-04-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9796
Spacegroup name	P 21 21 21
Unit cell lengths	86.985, 95.172, 125.049
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.490 - 2.500
R-factor	0.17645
Rwork	0.173
R-free	0.24900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB ID 1ZLQ
RMSD bond length	0.015
RMSD bond angle	1.716
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.500
High resolution limit [Å]	2.500	2.500
Number of reflections	34625
<I/σ(I)>	7.86	3.3
Completeness [%]	94.0	88
Redundancy	2.3	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.7	293	1.8M ammonium sulfate, 0.1M sodium acetate, pH 4.7, VAPOR DIFFUSION, HANGING DROP, temperature 293K