8R31

Structure of CTX-M-15 complexed with benzoxaborole AK-412

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	44.490, 45.580, 117.650
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.480 - 1.650
R-factor	0.1768
Rwork	0.175
R-free	0.21190
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.061
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.480	1.690
High resolution limit [Å]	1.650	1.650
Rpim	0.078	0.943
Number of reflections	29612	2163
<I/σ(I)>	7.2	0.9
Completeness [%]	99.9	100
Redundancy	13.3	13.7
CC(1/2)	0.997	0.293

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