9RO1

Atomic resolution (1.00 A) XFEL structure of as-isolated copper nitrite reductase from Bradyrhizobium sp. at high pH (7.3) determined by serial femtosecond rotation crystallography (SF-ROX) at 100 K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SACLA BEAMLINE BL2
Synchrotron site	SACLA
Beamline	BL2
Temperature [K]	293
Detector technology	CCD
Collection date	2022-06-03
Detector	RAYONIX MX300-HS
Wavelength(s)	0.954
Spacegroup name	P 63
Unit cell lengths	103.820, 103.820, 64.470
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	16.765 - 1.000
Rwork	0.135
R-free	0.15660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.898
Data reduction software	CrystFEL
Data scaling software	CrystFEL
Phasing software	PHASES
Refinement software	REFMAC (5.8.0431)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	17.000	1.010
High resolution limit [Å]	1.000	1.000
Number of reflections	212579	95679
<I/σ(I)>	6.1	1.2
Completeness [%]	100.0
Redundancy	20
CC(1/2)	0.935	0.202

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.8 M ammonium sulphate, 100 mM Tris (pH 7.3)