4BFJ

Superoxide reductase (Neelaredoxin) from Archaeoglobus fulgidus E12V mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-06-18
Detector	DECTRIS PILATUS 6M
Spacegroup name	I 21 21 21
Unit cell lengths	92.790, 98.970, 105.230
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.542 - 2.800
R-factor	0.18
Rwork	0.177
R-free	0.23230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bgl
RMSD bond length	0.012
RMSD bond angle	1.261
Data reduction software	XDS (PROGRAM PACKAGE)
Data scaling software	XDS (PROGRAM PACKAGE)
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE: 1.8.1_1168))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.700	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.040	0.380
Number of reflections	12125
<I/σ(I)>	18.87	2.19
Completeness [%]	98.8	99.5
Redundancy	4.17	4.08

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7		0.1 M HEPES PH 7.0 AND 26% MPD