9IVL

Crystal Structure of SME-1 E166A mutant in complex with Biapenem

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-11
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	44.605, 51.728, 88.226
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.370 - 1.400
Rwork	0.139
R-free	0.17710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	2.097
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]	22.370	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.063
Number of reflections	40678	1905
<I/σ(I)>	18.6
Completeness [%]	99.3
Redundancy	6.6
CC(1/2)	0.999	0.887

Crystallization Conditions

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