9RN0

Sub-atomic resolution (0.95 A) XFEL structure of nitrite-bound copper nitrite reductase from Achromobacter cycloclastes 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 21 3
Unit cell lengths	95.320, 95.320, 95.320
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	16.856 - 0.950
Rwork	0.146
R-free	0.17240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	2.038
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	0.960
High resolution limit [Å]	0.950	0.950
Number of reflections	180355	67888
<I/σ(I)>	4
Completeness [%]	99.9
Redundancy	20
CC(1/2)	0.853	0.235

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.2 M ammonium sulphate, 50 mM citrate (pH 4.8)