8TJM

Crystal structure of KPC-44 carbapenemase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2021-06-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00002
Spacegroup name	P 32 2 1
Unit cell lengths	72.180, 72.180, 84.981
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.220 - 1.280
R-factor	0.1462
Rwork	0.145
R-free	0.16660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.909
Data reduction software	iMOSFLM (7.3.0)
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.220	1.330
High resolution limit [Å]	1.280	1.280
Number of reflections	66426	4939
<I/σ(I)>	14
Completeness [%]	97.4	75.34
Redundancy	11.7
CC(1/2)	0.969	0.835

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