9WIR

Crystal structure of ADC-227 in the avibactam complex (50 mM for 24 hour)

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	2023-12-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 32 2 1
Unit cell lengths	75.684, 75.684, 206.720
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.580 - 2.100
R-factor	0.2573
Rwork	0.255
R-free	0.29560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4qd4
RMSD bond length	0.002
RMSD bond angle	0.458
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.490	2.230
High resolution limit [Å]	2.100	2.100
Rmerge	0.091	2.167
Number of reflections	40905	6433
<I/σ(I)>	17.43	1.59
Completeness [%]	99.8
Redundancy	19.4
CC(1/2)	0.999	0.707

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	25% PEG3350, 100 mM HEPES-NaOH, pH 7.0