4M07

Crystal Structure of Mutant Chlorite Dismutase from Candidatus Nitrospira defluvii W145F

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	2012-07-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.8726
Spacegroup name	C 1 2 1
Unit cell lengths	138.290, 112.610, 120.320
Unit cell angles	90.00, 118.49, 90.00

Refinement procedure

Resolution	43.550 - 2.500
R-factor	0.2068
Rwork	0.205
R-free	0.25350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.101
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]	43.550	2.589
High resolution limit [Å]	2.500	2.500
Rmerge	0.062	3.033
Number of reflections	48975
<I/σ(I)>	12.64	0.23
Completeness [%]	87.3
Redundancy	3	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	4.53	298	0.78 M Ammonium citrate dibasic, 0.1 M Na acetate, 2:1, hanging, pH 4.53, vapor diffusion, temperature 298K, VAPOR DIFFUSION