8RII

Structure of E166A BlaC from Mycobacterium tuberculosis at pH 6.5

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	2021-11-30
Detector	DECTRIS EIGER2 XE 16M
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)