7AZQ

Crystal structure of the iron/manganese cambialistic superoxide dismutase from Rhodobacter capsulatus complex with Fe

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	2012-06-07
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97909
Spacegroup name	P 41 21 2
Unit cell lengths	162.790, 162.790, 43.840
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.620 - 2.000
R-factor	0.1696
Rwork	0.169
R-free	0.18820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dt0
RMSD bond length	0.013
RMSD bond angle	1.422
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.620	2.072
High resolution limit [Å]	2.000	2.000
Number of reflections	40497	3978
<I/σ(I)>	17.11	3.37
Completeness [%]	99.8	100
Redundancy	122
CC(1/2)	0.942	0.833

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	58% MPD, 200 mM CaCl2, and 100 mM HEPES