6FJA

Crystal structure of T2D three-domain heme-Cu nitrite reductase from Ralstonia pickettii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-02-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	H 3
Unit cell lengths	128.230, 128.230, 86.110
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.660 - 2.200
R-factor	0.13807
Rwork	0.136
R-free	0.17538
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ziy
RMSD bond length	0.011
RMSD bond angle	1.516
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.660	2.260
High resolution limit [Å]	2.200	2.200
Rmerge	0.102	0.535
Rpim	0.067	0.430
Number of reflections	26499	1798
<I/σ(I)>	0.993	2.1
Completeness [%]	98.9	90.9
Redundancy	3.3	2.6
CC(1/2)		0.559

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	298	Bis-Tris propane, 01M citrate, 22% P3350 MME