6J55

Crystal structure of an iron superoxide dismutate (FeSOD) from a pathogenic Acanthamoeba castellanii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2017-04-24
Detector	ADSC QUANTUM 270
Wavelength(s)	0.979330
Spacegroup name	P 61
Unit cell lengths	127.486, 127.486, 327.064
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.571 - 2.330
R-factor	0.202041589108
Rwork	0.200
R-free	0.24782
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1isa
RMSD bond length	0.008
RMSD bond angle	0.966
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.370
High resolution limit [Å]	2.330	6.320	2.330
Rmerge	0.113	0.065	0.677
Rmeas	0.115	0.065	0.693
Rpim	0.019	0.010	0.150
Number of reflections	128266	6500	6362
<I/σ(I)>	9.1
Completeness [%]	100.0	100	100
Redundancy	29.6	43.4	21.2
CC(1/2)		0.999	0.924

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	12% (w/v) polyethylene glycol 4000, 5% (w/v) 2-propanol and 100 mM HEPES pH 7.5 and 1 mM hexammine cobalt (III) chloride as an additive