8TR4

Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor X20404

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00003
Spacegroup name	P 2 21 21
Unit cell lengths	57.942, 87.592, 109.382
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.370 - 2.100
R-factor	0.18711
Rwork	0.185
R-free	0.23764
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.092
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PDB-REDO

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.370	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.088	0.648
Rpim	0.052	0.540
Number of reflections	30403	1817
<I/σ(I)>	10.1	1.8
Completeness [%]	92.1	68
Redundancy	3.3	2.6
CC(1/2)	0.997	0.633

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