8D25

Crystal structure of acetyltransferase Eis from Mycobacterium tuberculosis in complex with inhibitor SGT530

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	2018-06-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	H 3 2
Unit cell lengths	174.927, 174.927, 123.530
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.030 - 2.050
R-factor	0.1771
Rwork	0.176
R-free	0.20370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3r1k
RMSD bond length	0.012
RMSD bond angle	1.735
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.090
High resolution limit [Å]	2.050	2.050
Rmerge	0.089	0.618
Number of reflections	44989	2230
<I/σ(I)>	16.4
Completeness [%]	99.4
Redundancy	7.1
CC(1/2)	0.993	0.893

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	294	100 mM Tris-HCl pH 8.5, 9.5-10% w/v PEG 8000, and 500 mM (NH4)2SO4