8R2Z

Structure of CTX-M-15 complexed with benzoxaborole AK-425

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	44.438, 45.514, 116.923
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.540 - 1.100
R-factor	0.1412
Rwork	0.140
R-free	0.16770
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.007
RMSD bond angle	1.000
Data reduction software	autoPROC
Data scaling software	autoPROC
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.461	1.117
High resolution limit [Å]	1.098	1.098
Rpim	0.043	1.162
Number of reflections	97267	4763
<I/σ(I)>	7.7	0.6
Completeness [%]	99.7	99.2
Redundancy	12.2	12.4
CC(1/2)	0.999	0.337

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