8TMR

Crystal structure of KPC-44 carbapenemase complexed with avibactam

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	71.760, 71.760, 84.580
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.960 - 1.370
R-factor	0.136
Rwork	0.135
R-free	0.16240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.970
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.290	1.420
High resolution limit [Å]	1.370	1.370
Number of reflections	53437	5271
<I/σ(I)>	21.09	5.86
Completeness [%]	99.9	99.98
Redundancy	12.08
CC(1/2)	0.999	0.960

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