9IO7

Crystal Structure of SME-1 Carbapenemase in complex with Zidebactam

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-06-19
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	35.884, 50.180, 60.586
Unit cell angles	90.00, 97.94, 90.00

Refinement procedure

Resolution	23.159 - 2.400
Rwork	0.183
R-free	0.26680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.927
Data reduction software	CrysalisPro
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.159	2.490
High resolution limit [Å]	2.400	2.400
Number of reflections	8470	872
<I/σ(I)>	15.9
Completeness [%]	99.9
Redundancy	8.3
CC(1/2)	0.997	0.972

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20% PEG 4000, 0.2M lithium chloride