4BK8

Superoxide reductase (Neelaredoxin) from Ignicoccus hospitalis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-07-14
Detector	ADSC QUANTUM 315r
Spacegroup name	P 64 2 2
Unit cell lengths	108.995, 108.995, 61.430
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.196 - 1.847
R-factor	0.1788
Rwork	0.178
R-free	0.19950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PRELIMINARY MODEL FROM SAD
RMSD bond length	0.007
RMSD bond angle	1.051
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE: 1.8.1_1168))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.200	1.960
High resolution limit [Å]	1.850	1.850
Rmerge	0.100	0.920
Number of reflections	18718
<I/σ(I)>	18.23	2.14
Completeness [%]	98.6	98
Redundancy	11.6	11.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8.5		85 MM TRISHCL PH 8.5, 8.5 MM NICL2, 15%(V/V) PEG 2000 MONOMETHYL ETHER AND 15%(V/V) GLYCEROL