9ROS

Atomic resolution (1.15 A) XFEL structure of as-isolated copper nitrite reductase from Bradyrhizobium sp. at low pH (5.5) 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]	100
Detector technology	CCD
Collection date	2021-07-06
Detector	RAYONIX MX300-HS
Wavelength(s)	0.954
Spacegroup name	P 21 3
Unit cell lengths	107.320, 107.320, 107.320
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.000 - 1.150
Rwork	0.150
R-free	0.17390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.951
Data reduction software	CrystFEL
Data scaling software	CrystFEL
Phasing software	PHASES
Refinement software	SHELXL

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	17.000	1.110
High resolution limit [Å]	1.100	1.100
Number of reflections	165516	39046
<I/σ(I)>	6.5	1.4
Completeness [%]	99.8
Redundancy	20
CC(1/2)	0.975	0.225

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.8 M ammonium sulphate, 50 mM HEPES (pH 5.0)