4JZG

Crystal structure of a single cambialistic SOD2 occupied by Manganese ion from Clostridium difficile

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2012-11-17
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9795
Spacegroup name	P 65 2 2
Unit cell lengths	80.593, 80.593, 249.509
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.594 - 2.321
R-factor	0.1644
Rwork	0.163
R-free	0.18800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tjt
RMSD bond length	0.007
RMSD bond angle	0.967
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASES
Refinement software	PHENIX ((phenix.refine: 1.5_2))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.360
High resolution limit [Å]	2.200	2.320
Rmerge	0.094	0.346
Number of reflections	24823
<I/σ(I)>	35.3	11.7
Completeness [%]	99.9	100
Redundancy	20.9	18

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	289	0.2M Sodium citrate tribasic dehydrate, 20% PEG 3350, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 289K