8TQG

Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor X20419

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.03317
Spacegroup name	P 41 21 2
Unit cell lengths	66.626, 66.626, 129.953
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.290 - 2.200
R-factor	0.2457
Rwork	0.242
R-free	0.31290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.008
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.630	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.113	2.240
Rpim	0.049	0.931
Number of reflections	15367	1295
<I/σ(I)>	8.9
Completeness [%]	99.0
Redundancy	6.2
CC(1/2)	0.998	0.598

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	290	0.1 M TRIS-HCL, 2.0-1.8 M AMMONIUM SULFATE, 2%-5% V/V PPG P400