9MY5

Structure of the BasE mutant V336A, an NRPS adenylation domain in the acinetobactin biosynthetic pathway bound to 4-methyl salicylic Acid

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	93
Detector technology	PIXEL
Collection date	2023-12-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	65.759, 143.682, 148.724
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.590 - 2.390
R-factor	0.1874
Rwork	0.186
R-free	0.22520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.909
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.590	2.460
High resolution limit [Å]	2.390	2.390
Rmerge	0.093	1.462
Rpim	0.041	0.629
Number of reflections	56567	4575
<I/σ(I)>	14	1.6
Completeness [%]	99.8
Redundancy	6.9
CC(1/2)	0.999	0.728

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	287	12% PEG 4000, 0.1 M Calcium chloride, 0.05 M TRIS HCl pH 8.5, 3mM 4-methylsalicylic acid