8OQN

Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-53

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-08-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9198
Spacegroup name	C 1 2 1
Unit cell lengths	247.309, 134.026, 116.408
Unit cell angles	90.00, 109.70, 90.00

Refinement procedure

Resolution	48.980 - 2.200
R-factor	0.1941
Rwork	0.193
R-free	0.22120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.518
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]	116.420	2.240
High resolution limit [Å]	2.200	2.200
Number of reflections	179810	8441
<I/σ(I)>	9
Completeness [%]	99.7
Redundancy	6.8
CC(1/2)	0.998	0.345

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