9MY6

Structure of the BasE double mutant V336A/S247C, an NRPS adenylation domain in the acinetobactin biosynthetic pathway bound to 4-fluoro salicylic Acid

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	2024-07-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	65.424, 141.246, 148.464
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.780 - 2.070
R-factor	0.1919
Rwork	0.191
R-free	0.21770
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.062
Data reduction software	AutoProcess
Data scaling software	AutoProcess
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	102.330	2.190
High resolution limit [Å]	2.070	2.070
Rmerge	0.079	1.068
Rpim	0.040	0.534
Number of reflections	80620	12154
<I/σ(I)>	10.8	2.1
Completeness [%]	95.8	99.8
Redundancy	4.8	4.9
CC(1/2)	0.995	0.853

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-fluorosalicylic acid