6V7I

Structure of KPC-2 bound to Vaborbactam at 1.25 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)	0.9791
Spacegroup name	P 2 21 21
Unit cell lengths	55.770, 59.970, 77.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.480 - 1.250
R-factor	0.1573
Rwork	0.156
R-free	0.17850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ul8
Data reduction software	iMOSFLM (7.2.1)
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.8.0)
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.480	47.480	1.320
High resolution limit [Å]	1.250	3.950	1.250
Rmerge	0.090	0.045	0.912
Total number of observations		14200	60951
Number of reflections	72556	2500	10447
<I/σ(I)>	8.9	23.7	1.8
Completeness [%]	99.7	99.4	99.7
Redundancy	5.8	5.7	5.8
CC(1/2)	0.998	0.998	0.752

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	2 M Ammonium sulfate, 5% (v/v) Ethanol