1AS6

STRUCTURE OF NITRITE BOUND TO OXIDIZED ALCALIGENES FAECALIS NITRITE REDUCTASE AT CRYO TEMPERATURE

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	113
Detector technology	IMAGE PLATE
Collection date	1995-05-02
Detector	RIGAKU RAXIS IIC
Spacegroup name	P 21 21 21
Unit cell lengths	61.650, 102.400, 146.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.800
R-factor	0.181
Rwork	0.181
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2afn
RMSD bond length	0.010
RMSD bond angle	27.000 *
Data reduction software	RIGAKU
Phasing software	X-PLOR (3.1)
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.000
High resolution limit [Å]	1.800	1.800
Rmerge	0.054	0.108
Number of reflections	70076	10128 *
<I/σ(I)>	13.6	3.9
Completeness [%]	81.0	44 *
Redundancy	2.9	1.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	4.5		10% PEG4000, 0.1 SODIUM ACETATE PH 4.5

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG4000	10 (%)
2	1	reservoir	sodium acetate	0.1 (M)	pH4.0-4.8