9BIC

N-Me-D-Leu2,D-Thr5-clovibactin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	123.15
Detector technology	PIXEL
Collection date	2022-10-03
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54
Spacegroup name	P 2 21 21
Unit cell lengths	23.504, 47.773, 54.078
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.040 - 2.050
R-factor	0.1598
Rwork	0.155
R-free	0.20380
Structure solution method	SAD
RMSD bond length	0.004
RMSD bond angle	1.348
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.040	2.210
High resolution limit [Å]	2.050	2.050
Number of reflections	7382	866
<I/σ(I)>	21.19
Completeness [%]	100.0
Redundancy	24.5
CC(1/2)	0.846	0.940

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		296.15	0.05 M cadmium sulfate hydrate and 1.0 M sodium acetate trihydrate buffered to pH 7.5 with 0.1 M HEPES