9NPP

Crystal structure of a Fe superoxide dismutase from the Acenetobacter baumannii (AB) at 1.45 A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-11
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97857
Spacegroup name	C 1 2 1
Unit cell lengths	97.284, 40.737, 76.636
Unit cell angles	90.00, 123.25, 90.00

Refinement procedure

Resolution	25.540 - 1.450
R-factor	0.1409
Rwork	0.140
R-free	0.16080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.816
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.490
High resolution limit [Å]	1.450	1.450
Rmerge	0.047
Rmeas	0.068
Rpim	0.025
Number of reflections	43807	2823
<I/σ(I)>	22.56
Completeness [%]	98.0	93.9
Redundancy	7.5	6
CC(1/2)	0.913	0.909

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	287	PEG 8000, 1mM FeCl2, 20mM Tris HCl, pH 7.4