8OQL

Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.968619
Spacegroup name	C 1 2 1
Unit cell lengths	249.623, 134.676, 119.124
Unit cell angles	90.00, 110.61, 90.00

Refinement procedure

Resolution	48.320 - 2.700
R-factor	0.1855
Rwork	0.184
R-free	0.21880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.457
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.320	2.750
High resolution limit [Å]	2.700	2.700
Number of reflections	100954	4803
<I/σ(I)>	10.9	1.3
Completeness [%]	99.7
Redundancy	4.8
CC(1/2)	0.998	0.538

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	295	2 M Ammonium Sulfate, 0.1M Tris pH 8.5