6TFD

Crystal structure of nitrite and NO bound three-domain copper-containing nitrite reductase from Hyphomicrobium denitrificans strain 1NES1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9795
Spacegroup name	P 65 2 2
Unit cell lengths	77.722, 77.722, 758.201
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	126.370 - 2.250
R-factor	0.1747
Rwork	0.172
R-free	0.22710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2dv6
RMSD bond length	0.007
RMSD bond angle	1.601
Data reduction software	autoPROC
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP (11.6.04)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	126.370	2.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.216	2.845
Rpim	0.064	0.828
Number of reflections	81889	3922
<I/σ(I)>	7.7	0.855
Completeness [%]	100.0	100
Redundancy	12.1	12.3
CC(1/2)	0.998	0.426

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.3	298	22.5% (v/v) PEG Smear Low, 0.1 M Sodium cacodylate pH5.3 0.2 M Ammonium nitrate