7O4U

Structure of the alpha subunit 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 I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-29
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9762
Spacegroup name	P 1
Unit cell lengths	49.812, 86.913, 88.957
Unit cell angles	88.02, 89.92, 75.19

Refinement procedure

Resolution	88.900 - 2.700
R-factor	0.2157
Rwork	0.213
R-free	0.26990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4b3h
RMSD bond length	0.002
RMSD bond angle	0.464
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	88.900	2.820
High resolution limit [Å]	2.700	2.700
Number of reflections	38685	4735
<I/σ(I)>	7.7
Completeness [%]	97.6
Redundancy	3.1
CC(1/2)	0.988	0.867

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	295	22% PEG 4000, 0.1 M TEA pH 7.5, 20% IPA