6V7H

Structure of CTX-M-14 bound to Vaborbactam at 1.0 A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-08-02
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	45.300, 106.695, 47.865
Unit cell angles	90.00, 101.64, 90.00

Refinement procedure

Resolution	46.880 - 1.000
R-factor	0.1049
Rwork	0.104
R-free	0.12130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ua6
Data reduction software	iMOSFLM (7.2.1)
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.8.1)
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	53.360	53.360	1.050
High resolution limit [Å]	1.000	3.160	1.000
Rmerge	0.062	0.053	0.198
Rmeas	0.070	0.064	0.058
Rpim	0.031	0.025	0.023
Total number of observations		48496	87887
Number of reflections	228516	7689	30884
<I/σ(I)>	13.3	33.2	5.5
Completeness [%]	95.7	100	88.6
Redundancy	3.6	6.3	2.8
CC(1/2)	0.997	0.996	0.939

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	1.0 M Potassium Phosphate