4M08

Crystal Structure of Mutant Chlorite Dismutase from Candidatus Nitrospira defluvii W145V

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	CCD
Collection date	2010-08-12
Detector	Bruker Platinum 135
Wavelength(s)	1.54
Spacegroup name	P 32 2 1
Unit cell lengths	145.830, 145.830, 137.225
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	63.146 - 2.799
R-factor	0.2236
Rwork	0.221
R-free	0.27980
RMSD bond length	0.004
RMSD bond angle	0.783
Data reduction software	PROTEUM2
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.150	2.899
High resolution limit [Å]	2.799	2.799
Rmerge	0.196	1.657
Number of reflections	41940
<I/σ(I)>	23.34	2.08
Completeness [%]	99.9	99.39
Redundancy	35.5	21.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	4	298	1 M (NH4)2 SO4, 0.1 M citric acid pH 4.0, 2:1, hanging, vapor diffusion, temperature 298K