4M09

Crystal Structure of Mutant Chlorite Dismutase from Candidatus Nitrospira defluvii W146Y R173Q

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
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.873
Spacegroup name	C 1 2 1
Unit cell lengths	138.100, 114.980, 118.870
Unit cell angles	90.00, 118.08, 90.00

Refinement procedure

Resolution	44.380 - 2.450
R-factor	0.2801
Rwork	0.277
R-free	0.33250
RMSD bond length	0.003
RMSD bond angle	0.751
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (dev_1388)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.380	2.279
High resolution limit [Å]	2.200	2.200
Rmerge	0.234	0.513
Number of reflections	72249
<I/σ(I)>	4.71	0.21
Completeness [%]	87.4	47.9
Redundancy	3.2	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	3.5	298	0.8 M (NH4)2 SO4, 0.1 M citric acid pH 3.5, 1:1, hanging, vapor diffusion, temperature 298K