9MY7

Structure of the BasE mutant V336G, an NRPS adenylation domain in the acinetobactin biosynthetic pathway bound to 4-amino 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	65.294, 143.346, 149.199
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.170 - 2.530
R-factor	0.2156
Rwork	0.213
R-free	0.26280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.461
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]	66.170	2.670
High resolution limit [Å]	2.530	2.530
Rmerge	0.113	1.800
Rpim	0.063	1.000
Number of reflections	47313	6822
<I/σ(I)>	9.6	2.9
Completeness [%]	99.6	99.9
Redundancy	3.9	4
CC(1/2)	0.996	0.522

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, 5mM 4-azidosalicylic acid