8Q17

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
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-09
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 2
Unit cell lengths	88.450, 109.846, 57.590
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	88.450 - 1.710
R-factor	0.19742
Rwork	0.195
R-free	0.23869
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	1.973
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	88.460	1.770
High resolution limit [Å]	1.709	1.709
Number of reflections	56541	3520
<I/σ(I)>	12.6
Completeness [%]	92.0
Redundancy	11.6
CC(1/2)	0.995	0.764

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% v/v PPG400