9UJ8

Crystal structure of SME-1 E166A with cefovecin

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-11-11
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	36.295, 50.596, 60.340
Unit cell angles	90.00, 98.03, 90.00

Refinement procedure

Resolution	21.540 - 2.100
Rwork	0.176
R-free	0.25460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.965
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]	21.540	2.160
High resolution limit [Å]	2.100	2.100
Number of reflections	12658	3746
<I/σ(I)>	11.2
Completeness [%]	99.2
Redundancy	4.9
CC(1/2)	0.997	0.948

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2M lithium chloride, 20% PEG4000