1VZI

Structure of superoxide reductase bound to ferrocyanide and active site expansion upon X-ray induced photoreduction

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2003-07-23
Detector	ADSC CCD
Spacegroup name	I 41 2 2
Unit cell lengths	123.608, 123.608, 73.016
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.000 - 1.150
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	0.034
Data reduction software	XDS
Data scaling software	XDS
Phasing software	CNS
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.000
High resolution limit [Å]	1.150
Rmerge	0.050	0.410
Number of reflections	93621
<I/σ(I)>	13.6
Completeness [%]	99.0	98.1
Redundancy	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8		18% PEG 4000, 100 MM TRIS PH 8.0, 100 MM CACL2