9TEB

Crystal structure of Nocardia cyriacigeorgica, class A beta-lactamase, NCY-1 bound to Avibactam

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.999
Spacegroup name	P 32 2 1
Unit cell lengths	54.590, 54.590, 133.210
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.550 - 1.300
R-factor	0.157
Rwork	0.156
R-free	0.17520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.794
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.21rc1_5008)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.550	1.350
High resolution limit [Å]	1.300	1.300
Rmeas	0.064
Number of reflections	57487	6039
<I/σ(I)>	16.62	1.37
Completeness [%]	100.0	100
Redundancy	10.6	9.86
CC(1/2)	0.999	0.541

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	0.1 M citric acid pH 6.5, 6 % ethylene glycol and 10 % Polyethylene Glycol 6000