9QI7

Crystal structure of I105R mutant of BlaC from Mycobacterium tuberculosis in complex with avibactam

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-10-02
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.8731
Spacegroup name	C 2 2 21
Unit cell lengths	110.660, 117.068, 51.061
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.600 - 2.200
R-factor	0.19237
Rwork	0.187
R-free	0.24107
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.420	2.270
High resolution limit [Å]	2.200	2.200
Number of reflections	17265	1465
<I/σ(I)>	12.3	1.5
Completeness [%]	99.9
Redundancy	9.2
CC(1/2)	0.998	0.453

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.74	291	0.2M Na Acetate, 22%w/v PEGSM, 0.06M Zn Chloride