8F4A

Crystal structure of acetyltransferase Eis from M. tuberculosis in complex with chlorhexidine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	H 3 2
Unit cell lengths	174.685, 174.685, 124.968
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.690 - 2.410
R-factor	0.21357
Rwork	0.212
R-free	0.25277
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3r1k
RMSD bond length	0.004
RMSD bond angle	1.379
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.450
High resolution limit [Å]	2.410	2.410
Rmerge	0.137
Number of reflections	28319	1395
<I/σ(I)>	14
Completeness [%]	99.9
Redundancy	14
CC(1/2)	0.990	0.910

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		294	Tris-HCl pH 8.5 (0.1 M), PEG 8000 (10% w/v), (NH4)2SO4 (0.5 M)