9XFY

Crystal structure of Class A beta-lactamase BlaA in complex with ertapenem (imine form)

Replaces:  8IXX

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)	1.54184
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	0.194
R-free	0.22980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5e2e
RMSD bond length	0.010
RMSD bond angle	2.046
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]	24.663	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.142	0.591
Rmeas	0.154	0.682
Rpim	0.078	0.332
Number of reflections	31443	6673
<I/σ(I)>	7.4
Completeness [%]	99.8
Redundancy	6.5
CC(1/2)	0.989	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