5GUW

Complex of Cytochrome cd1 Nitrite Reductase and Nitric Oxide Reductase in Denitrification of Pseudomonas aeruginosa

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-28
Detector	RAYONIX MX225HE
Wavelength(s)	1.00
Spacegroup name	P 1 21 1
Unit cell lengths	111.871, 128.606, 127.807
Unit cell angles	90.00, 106.83, 90.00

Refinement procedure

Resolution	49.480 - 3.200
R-factor	0.2119
Rwork	0.210
R-free	0.25400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3o0r 1nir
RMSD bond length	0.010
RMSD bond angle	1.546
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.10)
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.310
High resolution limit [Å]	3.200	6.890	3.200
Rmerge	0.117	0.024	0.647
Rmeas	0.138
Rpim	0.073
Total number of observations	199694
Number of reflections	56669
<I/σ(I)>	5.6
Completeness [%]	98.7	97.5	98.2
Redundancy	3.5	3.7	3.3
CC(1/2)		0.999	0.659

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	293	0.1M MES, 0.2M CsCl, 12% PEG3350