6ZAU

Damage-free nitrite-bound copper nitrite reductase from Bradyrhizobium sp. ORS 375 (two-domain) determined by serial femtosecond rotation crystallography

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	2020-02-02
Detector	RAYONIX MX300-HS
Wavelength(s)	1.2398
Spacegroup name	P 21 3
Unit cell lengths	106.950, 106.950, 106.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.800 - 1.300
R-factor	0.1583
Rwork	0.156
R-free	0.20610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6thf
RMSD bond length	0.015
RMSD bond angle	1.903
Data reduction software	CrystFEL
Data scaling software	XDS
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	75.630	1.350
High resolution limit [Å]	1.300	1.300
Number of reflections	99872	12315
<I/σ(I)>	4.1	1.4
Completeness [%]	99.9	99.5
Redundancy	73.4
CC(1/2)	0.951	0.016

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	291	1.6/1.8 M (NH4)2SO4 and 50mM HEPES buffer pH 5/ pH 5.5