1XHC

NADH oxidase /nitrite reductase from Pyrococcus furiosus Pfu-1140779-001

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 210
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	60.335, 73.737, 95.849
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.722 - 2.350
R-factor	0.20202
Rwork	0.200
R-free	0.24120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f3p
RMSD bond length	0.017
RMSD bond angle	1.407
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	REFMAC (refmac_5.2.0003)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	2.320
High resolution limit [Å]	2.150	3.670	2.150
Rmerge	0.112	0.076	0.474
Total number of observations		4992	3045
Number of reflections	22114
Completeness [%]	92.2	100	64.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	modified microbatch	3.8	315	14%w/v PEG-4000, 0.15M sodium chloride, 0.15M magnesium chloride, 0.1M sodium acetate, modified microbatch, temperature 315K, pH 3.8
2	modified microbatch	3.8	315	18%w/v PEG-4000, 0.15M sodium chloride, 0.15M magnesium chloride, 0.1M sodium acetate, modified microbatch, temperature 315K, pH 3.8