4H3E

Crystal structure of a putative iron superoxide dismutase from Trypanosoma cruzi bound to iron

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2012-09-11
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	47.650, 75.680, 117.450
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.190 - 2.250
R-factor	0.173
Rwork	0.171
R-free	0.21220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4f2n
RMSD bond length	0.012
RMSD bond angle	1.407
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.5.1)
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.310
High resolution limit [Å]	2.250	10.060	2.250
Rmerge	0.137	0.043	0.370
Number of reflections	20226	272	1430
<I/σ(I)>	13.4	32.36	5.99
Completeness [%]	97.0	96.5	94.4
Redundancy	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	289	TrcrA.00198.b.B1 PS01521 at 23.05 mg/mL against JCSG+ screen condition G1: 0.1 M HEPES, pH 7.0, 30% Jeffamine ED-2001, crystal tracking ID 235439g1, unique puck ID gvr7-6, VAPOR DIFFUSION, SITTING DROP, temperature 289K