9JSE

Crystal Structure of PenI beta-Lactamase from Burkholderia pseudomallei Complex with Taniborbactam

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	41.202, 52.120, 50.436
Unit cell angles	90.00, 92.55, 90.00

Refinement procedure

Resolution	32.600 - 1.250
R-factor	0.1263
Rwork	0.125
R-free	0.15060
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.060
Data reduction software	XDS
Data scaling software	Aimless (1.19.2_4158)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.600	1.295
High resolution limit [Å]	1.250	1.250
Rmerge	0.043	0.380
Number of reflections	56254	5285
<I/σ(I)>	16.02	3.12
Completeness [%]	95.3	90.56
Redundancy	3.5	3.5
CC(1/2)	0.999	0.867

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	294	25% PEG 80000, 0.1M ammonium sulfate, 0.1M HEPES