8IXX

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-17
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54
Spacegroup name	C 1 2 1
Unit cell lengths	91.743, 72.818, 43.700
Unit cell angles	90.00, 95.78, 90.00

Refinement procedure

Resolution	24.663 - 1.700
Rwork	0.185
R-free	0.21850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.638
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]	24.663	24.650	1.730
High resolution limit [Å]	1.700	9.000	1.700
Rmerge	0.129	0.078	0.523
Rmeas	0.152	0.098	0.674
Rpim	0.078	0.057	0.418
Number of reflections	31443	209	1678
<I/σ(I)>	7.4
Completeness [%]	99.8
Redundancy	6.5	4.4	4
CC(1/2)	0.989	0.978	0.809

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