9UJ9

Crystal structure of SME-1 E166A in complex with cefotaxime

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-10-30
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	71.481, 51.500, 77.024
Unit cell angles	90.00, 113.94, 90.00

Refinement procedure

Resolution	21.981 - 2.400
Rwork	0.205
R-free	0.27150
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.846
Data reduction software	CrysalisPro
Data scaling software	CrysalisPro
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.960	2.230
High resolution limit [Å]	2.160	2.160
Number of reflections	20261	2379
<I/σ(I)>	10.5
Completeness [%]	99.9
Redundancy	8.7
CC(1/2)	0.996	0.887

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.2 M lithium chloride, 20% PEG 4000