8F4Z

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

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	2018-07-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	H 3 2
Unit cell lengths	174.959, 174.959, 124.489
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.780 - 2.100
R-factor	0.16809
Rwork	0.166
R-free	0.20223
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3r1k
RMSD bond length	0.010
RMSD bond angle	1.576
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	2.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.110
Number of reflections	42776	2113
<I/σ(I)>	18.1
Completeness [%]	99.9
Redundancy	8.3
CC(1/2)	1.000	0.850

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), and (NH4)2SO4 (0.5 M)