9FBT

Structure of KPC-2 complexed with benzoxaborole AK-431

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.7446
Spacegroup name	P 21 21 2
Unit cell lengths	59.973, 78.550, 55.885
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.670 - 1.070
R-factor	0.1618
Rwork	0.161
R-free	0.18800
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.031
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.670	1.090
High resolution limit [Å]	1.070	1.070
Rpim	0.064	1.034
Number of reflections	116684	71379
<I/σ(I)>	5.9	0.3
Completeness [%]	100.0	98.3
Redundancy	13.5
CC(1/2)	0.999	0.327

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292	2.0 M ammonium sulphate, 5% ethanol