1N50

FOLLOWING THE C HEME REDUCTION IN NITRITE REDUCTASE FROM PSEUDOMONAS AERUGINOSA

Experimental procedure

Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-3
Synchrotron site	ESRF
Beamline	ID14-3
Temperature [K]	100
Detector technology	CCD
Collection date	1998-05
Detector	MARRESEARCH
Spacegroup name	P 21 21 2
Unit cell lengths	165.530, 89.850, 112.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	12.000 - 2.900
R-factor	0.208
Rwork	0.208
R-free	0.24600
Starting model (for MR)	OXIDIZED NITRITE REDUCTASE FROM PS. AERUGINOSA
RMSD bond length	0.011 *
RMSD bond angle	25.200 *
Data reduction software	DENZO
Data scaling software	CCP4
Phasing software	X-PLOR (3.8)
Refinement software	X-PLOR (3.8)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.820
High resolution limit [Å]	2.750	2.750
Rmerge	0.067 *	0.345 *
Number of reflections	43791
<I/σ(I)>	8.9	2.1
Completeness [%]	99.0	98
Redundancy	4.8	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	8.4 *		pH 7.2

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	Na/K phosphate	2 (M)
2	1	1	Tris-HCl	50 (mM)