3JS4

Crystal structure of iron superoxide dismutase from Anaplasma phagocytophilum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2009-08-28
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 1
Unit cell lengths	45.660, 66.600, 85.440
Unit cell angles	102.09, 104.83, 88.58

Refinement procedure

Resolution	40.000 - 1.950
R-factor	0.169
Rwork	0.167
R-free	0.20600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1unf
RMSD bond length	0.013
RMSD bond angle	1.222
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.036	0.203
Number of reflections	63217	4284
<I/σ(I)>	14.37	2.6
Completeness [%]	91.1	83.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	289	PACT screen condition E1, 20% PEG 3350, 0.2 M NaF. 0.4/0.4 microliter drops. 30.0 mg/mL protein in 25 mM Hepes pH 7.0, 0.3 M NaCl, 10% Glycerol, 2 mM DTT. Crystal tracking ID 204869e1, expression tag not removed prior to crystallization, VAPOR DIFFUSION, SITTING DROP, temperature 289K