8R30

Structure of CTX-M-15 complexed with benzoxaborole AK-408

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-16
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.6741
Spacegroup name	P 21 21 21
Unit cell lengths	44.252, 45.506, 117.416
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.720 - 0.850
R-factor	0.125
Rwork	0.124
R-free	0.13680
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.005
RMSD bond angle	0.965
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.430	0.860
High resolution limit [Å]	0.850	0.850
Rpim	0.026	0.876
Number of reflections	208397	10188
<I/σ(I)>	11.7	0.4
Completeness [%]	100.0
Redundancy	13.4
CC(1/2)	1.000	0.334

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292.15	2.0 M ammonium sulphate, 0.1 M Tris 8.0