8OQR

Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-80

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	250.702, 135.613, 120.892
Unit cell angles	90.00, 110.27, 90.00

Refinement procedure

Resolution	47.920 - 2.400
R-factor	0.2203
Rwork	0.218
R-free	0.26030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.526
Data reduction software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	117.589	2.637
High resolution limit [Å]	2.400	2.400
Number of reflections	118277	9856
<I/σ(I)>	6.5
Completeness [%]	91.8
Redundancy	6.5
CC(1/2)	0.982	0.339

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