8ISO

Crystal structure of extended-spectrum class A beta-lactamase, CESS-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 11C
Synchrotron site	PAL/PLS
Beamline	11C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-05-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97942
Spacegroup name	P 41 21 2
Unit cell lengths	61.580, 61.580, 149.490
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.470 - 1.290
R-factor	0.1706
Rwork	0.170
R-free	0.18770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1o7e
RMSD bond length	0.006
RMSD bond angle	0.962
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.350
High resolution limit [Å]	1.290	1.290
Number of reflections	73173	9146
<I/σ(I)>	18.27
Completeness [%]	99.9
Redundancy	25.1
CC(1/2)	0.999	0.893

Crystallization Conditions

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