3VLY

Assimilatory nitrite reductase (Nii3) - N226K mutant - SO3 partial 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	133.657, 133.657, 77.823
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.990 - 1.550
R-factor	0.1644
Rwork	0.164
R-free	0.17630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3b0g
RMSD bond length	0.009
RMSD bond angle	1.267
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	1.610
High resolution limit [Å]	1.550	3.340	1.550
Rmerge	0.107	0.085	0.457
Number of reflections	101449
<I/σ(I)>	6.3	65.88	5.15
Completeness [%]	99.9	99.4	99.9
Redundancy	14.2	13.9	13.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	277	PEG4000, Tris-HCl, MgCl2, MPD, Na2SO3, pH 8.5, vapor diffusion, temperature 277K