7M7V

Crystal Structure of Mtb Pks13 Thioesterase domain in complex with Compound 6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 2
Unit cell lengths	89.970, 110.280, 57.630
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.530 - 2.290
R-factor	0.2249
Rwork	0.223
R-free	0.26890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5v3w
RMSD bond length	0.009
RMSD bond angle	0.942
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.530	2.372
High resolution limit [Å]	2.290	2.290
Rmerge	0.151	1.738
Rpim	0.067
Number of reflections	26061	2545
<I/σ(I)>	9.6	1.1
Completeness [%]	97.7	98.15
Redundancy	6.2	6.4
CC(1/2)	0.994	0.443

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	290	0.1 M Tris-HCl, 2.0-1.8 M ammonium sulfate, 2%-5% v/v PPG P400