8TN0

Crystal structure of KPC-44 carbapenemase w/o cryoprotectant

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)	0.999983
Spacegroup name	P 32 2 1
Unit cell lengths	72.338, 72.338, 84.715
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.260 - 1.310
R-factor	0.1371
Rwork	0.136
R-free	0.16160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.908
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]	35.000	1.360
High resolution limit [Å]	1.310	1.310
Rmeas	0.055
Rpim	0.017
Number of reflections	61867	4503
<I/σ(I)>	15.1
Completeness [%]	97.2	73.57
Redundancy	10.3
CC(1/2)	0.952	0.736

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