9TOW

Room temperature serial crystal structure of AmpC class C beta-lactamase, drop on fixed target from PAL-XFEL, 80 ms 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]	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	118.967, 77.599, 99.250
Unit cell angles	90.00, 116.66, 90.00

Refinement procedure

Resolution	45.570 - 2.780
R-factor	0.1598
Rwork	0.157
R-free	0.21780
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	0.997
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]	59.090	2.828
High resolution limit [Å]	2.780	2.780
Number of reflections	20500	1026
<I/σ(I)>	3.325	1.609
Completeness [%]	100.0	99.9
Redundancy	33.03	21.7
CC(1/2)	0.917	0.381

Crystallization Conditions

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