9HPY

Crystal structure of avibactam bound to OXA-57

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-03
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.912
Spacegroup name	C 2 2 21
Unit cell lengths	65.782, 110.836, 66.157
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.420 - 2.480
R-factor	0.1953
Rwork	0.193
R-free	0.24510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.011
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.420	2.580
High resolution limit [Å]	2.480	2.480
Number of reflections	8900	1000
<I/σ(I)>	9	0.8
Completeness [%]	100.0
Redundancy	12.3
CC(1/2)	0.999	0.590

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.12 M Monosaccharides (0.2 M D-Glucose, 0.2 M D-Mannose, 0.2 M D-Galactose, 0.2 M L-Fucose, 0.2 M D-Xylose, 0.2 M N-Acetyl-D-Glucosamine), 0.1 M Tris; BICINE pH 8.5, 37.5 % (v/v) Precipitant mix (25 % (v/v) MPD, 25 % (w/v) PEG 1000, 35 % (w/v) PEG 3350) Overnight soak in 2mM avibactam.