1NEC

NITROREDUCTASE FROM ENTEROBACTER CLOACAE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Temperature [K]	295
Detector technology	AREA DETECTOR
Detector	XUONG-HAMLIN MULTIWIRE
Spacegroup name	P 1 21 1
Unit cell lengths	44.000, 92.500, 102.500
Unit cell angles	90.00, 93.00, 90.00

Refinement procedure

Resolution	20.000 - 1.950
R-factor	0.17
Rwork	0.180
R-free	0.24000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nox
RMSD bond length	0.013
RMSD bond angle	0.040
Data reduction software	UCSD-system
Data scaling software	UCSD-system
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000
High resolution limit [Å]	1.950	2.100
Rmerge	0.062
Number of reflections	52520
<I/σ(I)>		1.9
Completeness [%]	95.0
Redundancy	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8.5		pH 8.5