1ET5

CRYSTAL STRUCTURE OF NITRITE REDUCTASE ASP98ASN MUTANT FROM ALCALIGENES FAECALIS S-6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	1998-08-05
Detector	RIGAKU RAXIS IIC
Spacegroup name	H 3
Unit cell lengths	127.940, 127.940, 66.426
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	500.000 - 1.900
R-factor	0.184 *
Rwork	0.185
R-free	0.21400
RMSD bond length	0.009
RMSD bond angle	1.700
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (0.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.050
High resolution limit [Å]	1.900	1.900
Rmerge	0.077	0.246
Total number of observations	92090 *
Number of reflections	30437
<I/σ(I)>	7.68
Completeness [%]	95.2 *	95.6 *
Redundancy	2.9	1.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	4.7	298	sodium cacodylate, zinc acetate, PEG 4000, pH 4.7, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	sodium cacodylate	0.1 (M)
2	1	1	PEG4000	10-15 (%)	or PEG6000, PEG8000
3	1	1	zinc salt	50-75 (mM)
4	1	1	protein	10-15 (mg/ml)