8RII

Structure of E166A BlaC from Mycobacterium tuberculosis at pH 6.5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-30
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	53.850, 54.680, 80.010
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.300
R-factor	0.2733
Rwork	0.271
R-free	0.31760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.689
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.340
High resolution limit [Å]	2.300	2.300
Number of reflections	10949	534
<I/σ(I)>	4.5
Completeness [%]	99.8
Redundancy	2.3
CC(1/2)	0.889	0.824

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M MB1 6.5 pH (Buffer) 34.643 %w/v M1K3350 (Precipitant) 0.08 M alcohols (Complex ingredient)