9TOL

Room temperature serial crystal structure of CTX-M-15 class A beta-lactamase, drop on fixed target at PAL-XFEL, 80 ms checkerboard control (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	2024-06-26
Detector	RAYONIX MX225-HS
Wavelength(s)	1.304197
Spacegroup name	P 21 21 21
Unit cell lengths	45.221, 45.777, 118.495
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.250 - 1.550
R-factor	0.1839
Rwork	0.183
R-free	0.20250
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.005
RMSD bond angle	0.791
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]	59.250	1.577
High resolution limit [Å]	1.550	1.550
Number of reflections	36567	1817
<I/σ(I)>	2.682	0.929
Completeness [%]	100.0	99.94
Redundancy	26.47	14.38
CC(1/2)	0.927	0.377

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