7BH5

XFEL structure of the ertapenem-derived CTX-M-15 acylenzyme after mixing for 2 sec using a piezoelectric injector (PolyPico)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SACLA BEAMLINE BL2
Synchrotron site	SACLA
Beamline	BL2
Temperature [K]	307
Detector technology	CCD
Collection date	2019-07-12
Detector	RAYONIX MX300-HS
Wavelength(s)	1.2399
Spacegroup name	P 21 21 21
Unit cell lengths	44.850, 45.493, 117.564
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.940 - 1.550
R-factor	0.1791
Rwork	0.178
R-free	0.20180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qw8
RMSD bond length	0.010
RMSD bond angle	1.073
Data reduction software	cctbx.xfel
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.780	1.580
High resolution limit [Å]	1.550	1.550
Number of reflections	35730	1751
<I/σ(I)>	39.566	0.71
Completeness [%]	100.0	100
Redundancy	134.23	48.45
CC(1/2)	0.961	0.097

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