8Q0U

Identification and optimisation of novel inhibitors of the Polyketide synthetase 13 thioesterase domain with antitubercular activity

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-24
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9159
Spacegroup name	P 21 21 2
Unit cell lengths	87.565, 108.606, 57.525
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	68.170 - 1.800
R-factor	0.19146
Rwork	0.189
R-free	0.23459
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.860
Data reduction software	autoPROC
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	68.170	1.840
High resolution limit [Å]	1.800	1.800
Number of reflections	48490	3026
<I/σ(I)>	4.1
Completeness [%]	93.8
Redundancy	7.1
CC(1/2)	0.930	0.540

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.1M Tris-HCl pH 8.5, 1.8 M Ammonium sulfate, 3% PPG400