8R2Y

Structure of CTX-M-15 complexed with benzoxaborole AK-29

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	44.430, 45.850, 116.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.000 - 1.030
R-factor	0.1354
Rwork	0.134
R-free	0.15430
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	0.951
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]	35.370	1.050
High resolution limit [Å]	1.030	1.030
Rpim	0.034	0.912
Number of reflections	118620	5861
<I/σ(I)>	9.8	0.4
Completeness [%]	99.9
Redundancy	13.6
CC(1/2)	1.000	0.270

Crystallization Conditions

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