8OQO

Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-49

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	250.777, 136.136, 121.049
Unit cell angles	90.00, 110.42, 90.00

Refinement procedure

Resolution	58.750 - 2.600
R-factor	0.1934
Rwork	0.192
R-free	0.22710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.452
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]	117.800	2.640
High resolution limit [Å]	2.600	2.600
Number of reflections	116826	5370
<I/σ(I)>	9.3
Completeness [%]	99.6
Redundancy	6.7
CC(1/2)	0.996	0.453

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