8ZHU

Structure of 3-amino-3-carboxyltransferase in complex with 5-thioadenosine in the biosynthesis of nocardicins

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	49.730, 94.317, 136.560
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.160 - 2.400
R-factor	0.2177
Rwork	0.213
R-free	0.27150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold
RMSD bond length	0.003
RMSD bond angle	0.630
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.160	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.209	1.551
Number of reflections	25949	2699
<I/σ(I)>	10.7	2
Completeness [%]	100.0	100
Redundancy	15	15.8
CC(1/2)	0.997	0.885

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	17% PEG 8000, 100 mM Tris-HCl pH 8.5, 200 mM MgCl2, 1 mM SAH