1OE1

Atomic Resolution Structure of the Wildtype Native Nitrite Reductase from Alcaligenes xylosoxidans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX14.2
Synchrotron site	SRS
Beamline	PX14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2001-06-15
Detector	ADSC CCD
Spacegroup name	P 63
Unit cell lengths	78.725, 78.725, 98.885
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	60.000 - 1.040
R-factor	0.1193
R-free	0.13000 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hau
RMSD bond length	0.011 *
RMSD bond angle	0.032
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.000	1.060
High resolution limit [Å]	1.040	1.040
Rmerge	0.075	0.333 *
Total number of observations	1766001 *
Number of reflections	167110	7735 *
<I/σ(I)>	19.1	2.3
Completeness [%]	96.6	93.1
Redundancy	10.6	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	7.1 *	21 *	40-50% PEG-MME 550, 0.1M MES PH 6.5, 10MM CUSO4

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG550 MME	35 (%(w/v))
2	1	reservoir		10 (mM)
3	1	reservoir	MES	0.1 (M)	pH6.5
4	1	drop	protein	10 (mg/ml)
5	1	drop	Tris-HCl	10 (mM)	pH7.1