7UTB

KPC-2 CARBAPENEMASE IN COMPLEX WITH THE BORONIC ACID INHIBITOR MB_076

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-16
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.97933
Spacegroup name	P 21 21 21
Unit cell lengths	51.716, 66.673, 73.143
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.040 - 1.380
R-factor	0.1489
Rwork	0.148
R-free	0.17030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ov5
RMSD bond length	0.013
RMSD bond angle	1.911
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.040	1.420
High resolution limit [Å]	1.380	1.380
Rmerge	0.068	0.683
Number of reflections	52526	3670
<I/σ(I)>	15.5	2.2
Completeness [%]	99.6
Redundancy	6.6
CC(1/2)	0.990	0.767

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	100 mM citric acid pH 5.5, 100 mM KSCN, 30 % PEG 6K and 10 mM CdCl2