8IX8

Crystal structure of Class A beta-lactamase BlaA WT - complex with Tebipenem

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-23
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54
Spacegroup name	C 1 2 1
Unit cell lengths	91.342, 72.182, 43.543
Unit cell angles	90.00, 96.09, 90.00

Refinement procedure

Resolution	24.597 - 1.500
Rwork	0.167
R-free	0.20130
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.902
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.920	27.920	1.530
High resolution limit [Å]	1.500	1.530	1.500
Rmerge	0.104	0.047	1.003
Rmeas	0.111	0.050	1.130
Rpim	0.038	0.016	0.512
Number of reflections	44966	284	2227
<I/σ(I)>	14
Completeness [%]	99.9
Redundancy	13.7	14	9.2
CC(1/2)	0.998	0.999	0.657

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.1 M TRIS hydrochloride pH 8.5, 2.0 M Ammonium phosphate monobasic