4BRJ

Superoxide reductase (Neelaredoxin) from Ignicoccus hospitalis T24K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-06-18
Detector	ADSC QUANTUM 210
Spacegroup name	P 64 2 2
Unit cell lengths	108.857, 108.857, 61.694
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.136 - 2.500
R-factor	0.1773
Rwork	0.174
R-free	0.24110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bk8
RMSD bond length	0.008
RMSD bond angle	1.102
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.100	2.650
High resolution limit [Å]	2.500	2.500
Rmerge	0.070	1.330
Number of reflections	7868
<I/σ(I)>	18.4	1.4
Completeness [%]	90.0	91.7
Redundancy	8.6	8.5

Crystallization Conditions

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