8R2R

N-terminal domain of the Mycobacterium tuberculosis fatty acyl CoA synthetase, FadD5

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	2022-05-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9795
Spacegroup name	P 41 21 2
Unit cell lengths	121.671, 121.671, 249.874
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.840 - 2.470
R-factor	0.1991
Rwork	0.198
R-free	0.22240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.626
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.470	2.530
High resolution limit [Å]	2.470	2.470
Number of reflections	67795	4491
<I/σ(I)>	12.5
Completeness [%]	99.7	99.4
Redundancy	1.9	1.9
CC(1/2)	0.999	0.339

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.1 M Sodium formate, 20 % w/v SOKALAN CP 45