7O4R

Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme with Coenzyme A bound at the thiolase active sites and additional binding site (CoA(HAD/KAT))

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0722
Spacegroup name	C 1 2 1
Unit cell lengths	248.254, 135.752, 119.304
Unit cell angles	90.00, 110.51, 90.00

Refinement procedure

Resolution	48.500 - 2.790
R-factor	0.1802
Rwork	0.178
R-free	0.21570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4b3h
RMSD bond length	0.001
RMSD bond angle	0.416
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.500	2.900
High resolution limit [Å]	2.790	2.790
Number of reflections	81071	4054
<I/σ(I)>	10.5
Completeness [%]	95.1
Redundancy	3.4
CC(1/2)	0.995	0.473

Crystallization Conditions

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