9S5L

ADC-30 class C beta-lactamase in complex 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	2024-12-12
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.7289
Spacegroup name	P 1 21 1
Unit cell lengths	45.560, 176.460, 49.440
Unit cell angles	90.00, 111.99, 90.00

Refinement procedure

Resolution	42.250 - 1.600
R-factor	0.1707
Rwork	0.169
R-free	0.20240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.796
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.250	1.630
High resolution limit [Å]	1.600	1.600
Rpim	0.069	0.815
Number of reflections	94291	4747
<I/σ(I)>	6.9	0.6
Completeness [%]	99.4
Redundancy	7.2
CC(1/2)	0.996	0.309

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	cocrsytallisation: ADC-30 (5 mg/mL), 0.1M bis tris pH 6.5, 25% PEG3350, 2 mM AK-412