8ZTZ

Structure of ATP-dependent diazotase CmaA6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-15
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.03
Spacegroup name	P 21 21 21
Unit cell lengths	93.039, 164.022, 171.859
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.750 - 2.930
R-factor	0.1885
Rwork	0.186
R-free	0.25450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold
RMSD bond length	0.008
RMSD bond angle	0.984
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.750	2.980
High resolution limit [Å]	2.930	2.930
Rmerge	0.178
Number of reflections	57250	2820
<I/σ(I)>	12.2	1.8
Completeness [%]	100.0
Redundancy	14
CC(1/2)	0.993	0.814

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	200 mM magnesium formate dihydrate, 12% (w/v) PEG3350