8R2Q

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	2021-04-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9795
Spacegroup name	P 41 21 2
Unit cell lengths	120.914, 120.914, 247.915
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	86.560 - 2.800
R-factor	0.2069
Rwork	0.205
R-free	0.23840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.477
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]	86.560	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.138	2.320
Rmeas	0.148	2.481
Rpim	0.053	0.868
Number of reflections	45898	4454
<I/σ(I)>	10.7
Completeness [%]	99.7	100
Redundancy	7.5	7.8
CC(1/2)	0.998	0.393

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