9WIQ

Crystal structure of ADC-227 in the avibactam complex (50 mM for 4 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 31 2 1
Unit cell lengths	73.807, 73.807, 100.584
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.520 - 1.900
R-factor	0.2116
Rwork	0.210
R-free	0.23400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4qd4
RMSD bond length	0.002
RMSD bond angle	0.511
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]	39.520	2.010
High resolution limit [Å]	1.900	1.900
Rmerge	0.093	1.370
Number of reflections	25649	4016
<I/σ(I)>	16.3	1.7
Completeness [%]	99.8
Redundancy	19.4
CC(1/2)	0.999	0.828

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	25% PEG3350, 100 mM HEPES-Na0H, pH 7.0