8GII

TEM-1 Beta Lactamase Variant 80.a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97932
Spacegroup name	P 1
Unit cell lengths	50.919, 51.117, 56.890
Unit cell angles	78.66, 84.90, 64.87

Refinement procedure

Resolution	27.890 - 1.830
Rwork	0.174
R-free	0.20940
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.890	1.892
High resolution limit [Å]	1.827	1.827
Rmerge	0.085	0.442
Number of reflections	43422	3405
<I/σ(I)>	7.3	1.4
Completeness [%]	90.0	75.38
Redundancy	2.1
CC(1/2)	0.994	0.558

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	288	20% PEG3350, 0.1M MES, pH 6.5