9AZW

Crystal structure of PDC-88 beta-lactamase in complex with taniborbactam

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	44.638, 70.191, 105.893
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.690 - 1.550
R-factor	0.2038
Rwork	0.202
R-free	0.23940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.601
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.690	37.670	1.570
High resolution limit [Å]	1.550	8.480	1.550
Rmerge	0.137	0.071	2.500
Rmeas	0.143	0.074	2.669
Rpim	0.041	0.021	0.908
Total number of observations		4398	16904
Number of reflections	48946	369	2111
<I/σ(I)>	8.8	27.2	0.8
Completeness [%]	99.2	99.3	88.8
Redundancy	11.5	11.9	8
CC(1/2)	0.998	0.997	0.543

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	100 mM imidazole, pH 7.0, 2-15% isopropyl alcohol, 16-34% PEG3340, crystals soaked with 5-10 mM taniborbactam