8D23

Crystal structure of acetyltransferase Eis from Mycobacterium tuberculosis in complex with inhibitor SGT529

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	174.826, 174.826, 123.721
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.270 - 2.140
R-factor	0.1852
Rwork	0.184
R-free	0.21110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3r1k
RMSD bond length	0.011
RMSD bond angle	1.696
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	2.190
High resolution limit [Å]	2.140	2.140
Rmerge	0.102	0.584
Number of reflections	39393	1961
<I/σ(I)>	16.5
Completeness [%]	99.6
Redundancy	6.4
CC(1/2)	0.992	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