9XFX

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

This is a non-PDB format compatible entry.

Replaces:  8IX8

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)	1.54184
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	0.173
R-free	0.20390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5e2e
RMSD bond length	0.011
RMSD bond angle	2.218
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]	27.920	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.104
Rmeas	0.111	0.368
Rpim	0.038
Number of reflections	44966	2227
<I/σ(I)>	14
Completeness [%]	99.9
Redundancy	13.7
CC(1/2)	0.998	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