6VUT

Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT392

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	2016-04-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	H 3 2
Unit cell lengths	175.190, 175.190, 122.191
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.960 - 2.730
R-factor	0.1856
Rwork	0.183
R-free	0.22680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3r1k
RMSD bond length	0.005
RMSD bond angle	1.386
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.780
High resolution limit [Å]	2.730	2.730
Rmerge	0.126
Number of reflections	19258	949
<I/σ(I)>	15.5
Completeness [%]	99.9	100
Redundancy	7.1
CC(1/2)	0.993	0.803

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	100 mM Tris-HCl pH 8.0 adjusted at room temperature, 7% w/v PEG 8000, and 400 mM (NH4)2SO4