1Q16

Crystal structure of Nitrate Reductase A, NarGHI, from Escherichia coli

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2002-05-24
Detector	ADSC QUANTUM 4
Wavelength(s)	1.000
Spacegroup name	C 2 2 21
Unit cell lengths	154.175, 241.376, 139.494
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 * - 1.900
R-factor	0.202
Rwork	0.202
R-free	0.23100 *
Structure solution method	MIRAS
RMSD bond length	0.005 *
RMSD bond angle	1.300 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.035 *	0.502 *
Total number of observations	1267890 *
Number of reflections	203816 *
<I/σ(I)>	20.1	4.2
Completeness [%]	99.6 *	99.9 *
Redundancy	6.2	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	PEG 3000, sodium acetate, potassium chloride, EDTA, hepes, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 291.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	HEPES	100 (mM)	pH7.0
2	1	reservoir	PEG3000	20 (%(w/v))
3	1	reservoir	sodium acetate	200 (mM)
4	1	reservoir		200 (mM)
5	1	reservoir	EDTA	5 (mM)