6THE

Crystal structure of core domain of four-domain heme-cupredoxin-Cu nitrite reductase from Bradyrhizobium sp. ORS 375

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9686
Spacegroup name	I 2 3
Unit cell lengths	125.141, 125.141, 125.141
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.570 - 2.870
R-factor	0.2257
Rwork	0.225
R-free	0.23440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2dv6
RMSD bond length	0.002
RMSD bond angle	0.653
Data scaling software	xia2 (0.5.769)
Phasing software	MOLREP (11.6.04)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.570	3.030
High resolution limit [Å]	2.870	2.870
Rmerge	0.219	0.481
Rmeas	0.275	0.607
Rpim	0.163	0.362
Number of reflections	7073	958
<I/σ(I)>	3.5	1.7
Completeness [%]	93.2	88.8
Redundancy	2.8	2.6
CC(1/2)	0.939	0.738

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	10% (w/v) PEG 8,000, 20% (v/v) 1,5-pentanediol, 0.1 M MOPSO/Bis-Tris pH6.5, 0.005 M Yttrium (III) chloride hexahydrate, 0.005 M Erbium (III) chloride hexahydrate, 0.005 M Terbium (III) chloride hexahydrate, 0.005 M Ytterbium (III) chloride hexahydrate