9QI6

Structure of I105R BlaC from Mycobacterium tuberculosis bound to the trans-enamine adduct of clavulanic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-07-09
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	P 21 21 21
Unit cell lengths	39.495, 41.351, 269.672
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.990 - 1.800
R-factor	0.18797
Rwork	0.186
R-free	0.21731
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]	53.930	1.840
High resolution limit [Å]	1.800	1.800
Number of reflections	42289	2409
<I/σ(I)>	8.6
Completeness [%]	99.8
Redundancy	5.5
CC(1/2)	0.994	0.720

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.46	291	0.067M Zn Chloride, 0.2M Na Acetate, 22%v/v PEGSM