7S0V

The role of an Asp-Asp pair in the structure, function and inhibition of CTX-M Class A Beta-lactamase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2020-12-02
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1
Spacegroup name	P 32 2 1
Unit cell lengths	41.620, 41.620, 231.162
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.527 - 1.950
R-factor	0.196
Rwork	0.189
R-free	0.25920
Structure solution method	SAD
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.530	38.527	2.060
High resolution limit [Å]	1.950	6.170	1.950
Rmerge		0.057	0.070
Rmeas	0.058	0.062	0.076
Rpim	0.022	0.023	0.027
Total number of observations		5751	17654
Number of reflections	17809	693	2548
<I/σ(I)>	23.7	34.4	17.2
Completeness [%]	98.8	99.6	99.3
Redundancy	6.6	8.3	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.9	293	1M KP1 pH 7.9