6X6I

Crystal structure of acetyltransferase Eis from Mycobacterium tuberculosis in complex with inhibitor SGT543

This is a non-PDB format compatible entry.

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	2018-07-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00
Spacegroup name	H 3 2
Unit cell lengths	175.027, 175.027, 124.131
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.435 - 1.904
Rwork	0.174
R-free	0.19970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6x10
RMSD bond length	0.004
RMSD bond angle	1.283
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.100	0.960
Number of reflections	56009	2793
<I/σ(I)>	24.3
Completeness [%]	98.7
Redundancy	7.5
CC(1/2)	0.990	0.830

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		294	0.1 M Tris-HCl pH 8.5, 13% PEG 8000 and 0.4 M (NH4)2SO4; KAN (5 mM) and CoA (4 mM) in drop. Replace 0.4 M (NH4)2SO4; KAN (5 mM) and CoA (4 mM) with 0.5 mM inhibitor upon soaking.