3VM1

assimilatory nitrite reductase (Nii3) - N226K mutant - HCO3 complex from tobacco leaf

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NE3A
Synchrotron site	Photon Factory
Beamline	AR-NE3A
Temperature [K]	95
Detector technology	CCD
Collection date	2010-06-07
Detector	ADSC QUANTUM 270
Wavelength(s)	1.0
Spacegroup name	P 4 21 2
Unit cell lengths	133.616, 133.616, 77.742
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.940 - 1.500
R-factor	0.1637
Rwork	0.163
R-free	0.17880
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	1.550
High resolution limit [Å]	1.500	3.230	1.500
Rmerge	0.093	0.065	0.450
Number of reflections	110538
<I/σ(I)>	6.9	69.27	3.83
Completeness [%]	98.8	99.6	97.1
Redundancy	11.8	13.8	10.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	277	PEG4000, Tris-HCl, MgCl2, MPD, NaHCO3, pH 8.5, vapor diffusion, temperature 277K