3VKR

Assimilatory nitrite reductase (Nii3) - NO2 complex from tobbaco leaf analysed with high X-ray dose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL38B1
Synchrotron site	SPring-8
Beamline	BL38B1
Temperature [K]	95
Detector technology	CCD
Collection date	2011-02-19
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9
Spacegroup name	P 4 21 2
Unit cell lengths	134.165, 134.165, 78.002
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.220 - 1.600
R-factor	0.1531
Rwork	0.152
R-free	0.16470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3b0g
RMSD bond length	0.008
RMSD bond angle	1.254
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.660
High resolution limit [Å]	1.600	3.450	1.600
Rmerge	0.079	0.033	0.425
Number of reflections	93509
<I/σ(I)>	7.8	76.07	5.9
Completeness [%]	99.5	99.8	97.8
Redundancy	13.2	14.1	12.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	277	PEG4000, Tris-HCl, MgCl2, MPD, NaNO2, pH 8.5, VAPOR DIFFUSION, temperature 277K