9U8N

Crystal structure of cupin-domain containing protein (AzcA) forming triazine (6-amino-4-oxo-4,5-dihydro-1,3,5-triazine-2-carboxylic acid) moiety from Streptomyces mobaraensis in complex with manganese and imidazole

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	2024-06-30
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.01800
Spacegroup name	P 21 21 21
Unit cell lengths	58.391, 72.311, 97.476
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.430 - 2.050
R-factor	0.2221
Rwork	0.218
R-free	0.27680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.703
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.430	2.110
High resolution limit [Å]	2.050	2.050
Rmerge	0.123	0.861
Number of reflections	49709	2843
<I/σ(I)>	9.2	2.3
Completeness [%]	99.8	99.7
Redundancy	7.2	7.6
CC(1/2)	0.998	0.923

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	6.8 mg/mL AzcA, 1 mM MnCl2, 3% (v/v) MPD, 100 mM imidazole/HCl (pH 6.5), 20% (w/v) PEG 8,000