7O4V

Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with oxidized nicotinamide adenine dinucleotide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-24
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	243.750, 133.240, 115.600
Unit cell angles	90.00, 110.14, 90.00

Refinement procedure

Resolution	72.920 - 2.420
R-factor	0.2154
Rwork	0.214
R-free	0.24450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4b3h
RMSD bond length	0.002
RMSD bond angle	0.474
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	86.840	2.460
High resolution limit [Å]	2.420	2.420
Number of reflections	131141	6486
<I/σ(I)>	10.2
Completeness [%]	99.4
Redundancy	3.5
CC(1/2)	0.999	0.289

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	295	2M (NH4)2SO4, 100mM Tris pH 8.5