6L46

High-resolution neutron and X-ray joint refined structure of copper-containing nitrite reductase from Geobacillus thermodenitrificans

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]	100
Detector technology	PIXEL
Collection date	2018-12-16
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.0000
Spacegroup name	H 3
Unit cell lengths	114.212, 114.212, 83.688
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	17.071 - 1.500
R-factor	0.1421
Rwork	0.142
R-free	0.15860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4yso
RMSD bond length	0.008
RMSD bond angle	1.054
Data reduction software	STARGazer
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX (1.15_3448)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.580	1.590	1.050
High resolution limit [Å]	1.030	1.500	1.030
Rmerge	0.065	0.608	0.641
Rpim	0.021	0.285	0.253
Number of reflections	201251	9495	9887
<I/σ(I)>	21.2	2.2	3.5
Completeness [%]	99.9	99.7	98.7
Redundancy	9.6	5.3	7.1
CC(1/2)		0.782	0.907

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	293	0.1 M acetate buffer pH 4.6, 5.5% (w/v) PEG 4000, and 50 mM CuSO4
1	VAPOR DIFFUSION, SITTING DROP	4.6	293	0.1 M acetate buffer pH 4.6, 5.5% (w/v) PEG 4000, and 50 mM CuSO4