7BH4

XFEL structure of apo CTX-M-15 after mixing for 0.7 sec with ertapenem 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]	303
Detector technology	CCD
Collection date	2019-07-12
Detector	RAYONIX MX300-HS
Wavelength(s)	1.2406
Spacegroup name	P 21 21 21
Unit cell lengths	44.932, 45.613, 117.668
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.010 - 1.550
R-factor	0.1803
Rwork	0.179
R-free	0.20600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6qw8
RMSD bond length	0.010
RMSD bond angle	1.028
Data reduction software	cctbx.xfel
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.830	1.580
High resolution limit [Å]	1.550	1.550
Number of reflections	35926	1756
<I/σ(I)>	36.063	0.86
Completeness [%]	100.0
Redundancy	114.15
CC(1/2)	0.949	0.103

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