4M06

Crystal Structure of Mutant Chlorite Dismutase from Candidatus Nitrospira defluvii W145F in Complex with Cyanide

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	Q315R CCD detector from ADSC
Wavelength(s)	0.8726
Spacegroup name	C 1 2 1
Unit cell lengths	136.210, 113.420, 118.840
Unit cell angles	90.00, 117.94, 90.00

Refinement procedure

Resolution	43.450 - 2.600
R-factor	0.2131
Rwork	0.211
R-free	0.25840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.944
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]	43.450	2.693
High resolution limit [Å]	2.600	2.600
Rmerge	0.142	3.495
Number of reflections	47172
<I/σ(I)>	10.01	0.38
Completeness [%]	96.0
Redundancy	7.2	4.5

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