8TMT

Crystal structure of KPC-44 carbapenemase in complex with vaborbactam

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2021-12-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97648
Spacegroup name	P 32 2 1
Unit cell lengths	72.380, 72.380, 85.500
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.553 - 1.700
R-factor	0.1627
Rwork	0.161
R-free	0.20110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.484
Data reduction software	iMOSFLM (7.3.0)
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.553	1.790
High resolution limit [Å]	1.700	1.700
Rmerge	0.072	0.482
Rmeas	0.075	0.506
Rpim	0.023	0.154
Number of reflections	29050	4184
<I/σ(I)>	20.7	5
Completeness [%]	100.0	100
Redundancy	10.58
CC(1/2)	0.999	0.926

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.2	298	0.2 M lithium sulfate, 0.1 M phosphate-citrate, pH 4.0-4.4, and 22-24% (w/v) PEG 1000