8RCX

Crystal structure of the Mycobacterium tuberculosis regulator VirS (N-terminal fragment 4-208) in complex with the drug candidate alpibectir

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	2023-02-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9655
Spacegroup name	P 61
Unit cell lengths	115.313, 115.313, 70.713
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.244 - 1.494
Rwork	0.180
R-free	0.20430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	2.129
Data scaling software	STARANISO
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.244	1.535
High resolution limit [Å]	1.494	1.494
Rmerge	0.157	0.880
Rmeas	0.172	0.965
Rpim	0.068	0.387
Number of reflections	78828	3941
<I/σ(I)>	6.5	2
Completeness [%]	96.3	92.4
Redundancy	6.2	6.4
CC(1/2)	0.977	0.106

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.3 M sodium acetate trihydrate, 0.1 M Tris, pH 7.5, 8% (w/v) PEG 20,000, 8% (v/v) PEG 500 MME, pH7.5, protein:alpibectir ratio 1:1, in situ proteolysis with subtilisin, temperature 293K, vapor diffusion