9TO3

Room temperature serial crystal structure of CTX-M-15 class A beta-lactamase, drop on fixed target from PAL-XFEL, 1.3 s mixed with avibactam

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	PAL-XFEL BEAMLINE NCI
Synchrotron site	PAL-XFEL
Beamline	NCI
Temperature [K]	298
Detector technology	CCD
Collection date	2024-06-25
Detector	RAYONIX MX225-HS
Wavelength(s)	1.3042
Spacegroup name	P 21 21 21
Unit cell lengths	45.264, 45.977, 118.879
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.880 - 1.450
R-factor	0.1514
Rwork	0.149
R-free	0.19070
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.005
RMSD bond angle	0.756
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.880	1.475
High resolution limit [Å]	1.450	1.450
Number of reflections	44875	2195
<I/σ(I)>	2.996	0.612
Completeness [%]	100.0	100
Redundancy	65.99	15.49
CC(1/2)	0.956	0.348

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292	2.0 M ammonium sulphate, 0.1 M Tris 8.0, with crystal seed