8ISR

Crystal structure of extended-spectrum class A beta-lactamase, CESS-1 E166Q acylated by cefaclor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-27
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.00003
Spacegroup name	P 21 21 21
Unit cell lengths	61.680, 70.410, 130.940
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.774 - 2.090
R-factor	0.1673
Rwork	0.164
R-free	0.21720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8iso
RMSD bond length	0.007
RMSD bond angle	0.940
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.160
High resolution limit [Å]	2.090	2.090
Number of reflections	34518	3187
<I/σ(I)>	7.4
Completeness [%]	99.9
Redundancy	13.3
CC(1/2)	0.991	0.660

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH		288	0.1M Bis-Tris pH 6.5, 20% (w/v) polyethylene glycol (PEG) monomethyl ether (MME) 5000