9U8O

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 2,5,6-triaminopyrimidin-4(3H)-one.

This is a non-PDB format compatible entry.

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	2024-11-13
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.01200
Spacegroup name	P 41 21 2
Unit cell lengths	42.086, 42.086, 198.614
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.170 - 1.710
R-factor	0.188
Rwork	0.184
R-free	0.22550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.145
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]	42.090	1.740
High resolution limit [Å]	1.710	1.710
Rmerge	0.089	1.048
Number of reflections	36850	1073
<I/σ(I)>	17.9	2.2
Completeness [%]	100.0	100
Redundancy	14.1	15.1
CC(1/2)	0.999	0.673

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	7.3 mg/mL AzcA, 1 mM MnCl2, 200 mM calcium acetate, 100 mM imidazole/HCl (pH 8.0), 20% (w/v) PEG 1,000