7QQ5

Structure of CTX-M-15 K73A mutant crystallised in the presence of enmetazobactam (AAI101)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-09-23
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.72
Spacegroup name	P 21 21 21
Unit cell lengths	44.776, 45.465, 117.235
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.390 - 0.950
R-factor	0.1447
Rwork	0.144
R-free	0.16060
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6qw8
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.390	0.970
High resolution limit [Å]	0.950	0.950
Rpim	0.050	0.847
Number of reflections	151225	7432
<I/σ(I)>	7.6	0.5
Completeness [%]	100.0	99.2
Redundancy	13
CC(1/2)	0.999	0.357

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294.15	2.0 M ammonium sulphate, 0.1 M Tris 8.0, 1 mM enmetazobactam