9TO1

Room temperature serial crystal structure of CTX-M-15 class A beta-lactamase uncomplexed resting state from PAL-XFEL

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]	295
Detector technology	CCD
Collection date	2022-12-09
Detector	RAYONIX MX225-HS
Wavelength(s)	1.30419
Spacegroup name	P 21 21 21
Unit cell lengths	45.288, 45.941, 118.453
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.830 - 1.600
R-factor	0.1411
Rwork	0.140
R-free	0.16480
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	0.994
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]	59.230	1.628
High resolution limit [Å]	1.600	1.600
Number of reflections	33457	1653
<I/σ(I)>	4.286	1.044
Completeness [%]	100.0
Redundancy	78.89
CC(1/2)	0.969	0.689

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