9TOV

Room temperature serial crystal structure of AmpC class C beta-lactamase, drop on fixed target from PAL-XFEL, 80 ms 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]	293
Detector technology	CCD
Collection date	2024-06-26
Detector	RAYONIX MX225-HS
Wavelength(s)	1.3042
Spacegroup name	C 1 2 1
Unit cell lengths	119.070, 77.836, 99.306
Unit cell angles	90.00, 116.45, 90.00

Refinement procedure

Resolution	45.550 - 3.500
R-factor	0.1346
Rwork	0.130
R-free	0.21980
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.012
RMSD bond angle	1.255
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.180	3.560
High resolution limit [Å]	3.500	3.500
Number of reflections	10398	516
<I/σ(I)>	3.818	2.917
Completeness [%]	100.0	100
Redundancy	37.97	16.64
CC(1/2)	0.683	0.132

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		293	Potassium phosphate (1.9 M, pH 8.8) with crystal seed