3O0R

Crystal structure of nitric oxide reductase from Pseudomonas aeruginosa in complex with antibody fragment

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	2009-07-17
Detector	RAYONIX MX225HE
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	90.470, 104.520, 195.360
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.700
R-factor	0.18828
Rwork	0.185
R-free	0.24739
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.913
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.514	41.514	2.850
High resolution limit [Å]	2.700	8.540	2.700
Rmerge		0.034	0.786
Number of reflections	50332
<I/σ(I)>	8.3	17.8	1
Completeness [%]	97.7	87.1	99
Redundancy	4.2	3.8	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	24% PEG 400, 0.1M sodium citrate, 50mM sodium chloride, 20mM magnesium chloride, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
1	VAPOR DIFFUSION, HANGING DROP	6	277	24% PEG 400, 0.1M sodium citrate, 50mM sodium chloride, 20mM magnesium chloride, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
1	VAPOR DIFFUSION, HANGING DROP	6	277	24% PEG 400, 0.1M sodium citrate, 50mM sodium chloride, 20mM magnesium chloride, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K