8OQT

Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-91

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	2019-11-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.976254
Spacegroup name	C 1 2 1
Unit cell lengths	247.476, 133.228, 115.928
Unit cell angles	90.00, 109.64, 90.00

Refinement procedure

Resolution	54.590 - 2.620
R-factor	0.2012
Rwork	0.199
R-free	0.24550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.448
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	116.536	3.010
High resolution limit [Å]	2.619	2.619
Number of reflections	58657	3666
<I/σ(I)>	6.1
Completeness [%]	91.7
Redundancy	7
CC(1/2)	0.977	0.301

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