4M05

Crystal Structure of Mutant Chlorite Dismutase from Candidatus Nitrospira defluvii R173E

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-04-17
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.976
Spacegroup name	C 1 2 1
Unit cell lengths	136.470, 112.390, 119.250
Unit cell angles	90.00, 117.84, 90.00

Refinement procedure

Resolution	44.220 - 2.280
R-factor	0.2706
Rwork	0.268
R-free	0.32010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.160
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.220	2.361
High resolution limit [Å]	2.280	2.280
Rmerge	0.371	6.865
Number of reflections	72249
<I/σ(I)>	5.3	0.23
Completeness [%]	99.6
Redundancy	9.8	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	4.5	277	40% (v/v) ethylene glycol, 0.1 M NaAc pH 4.5, 3:1, sitting, vapor diffusion, temperature 277K, VAPOR DIFFUSION