8HD4

Full-length crystal structure of mycobacterium tuberculosis FadD23 in complex with AMPC16

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-01-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97915
Spacegroup name	P 61 2 2
Unit cell lengths	73.582, 73.582, 462.593
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.870 - 2.680
R-factor	0.2157
Rwork	0.214
R-free	0.25220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3e53
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.870	2.850
High resolution limit [Å]	2.680	2.680
Rmerge	0.104	0.429
Rmeas	0.110	0.454
Total number of observations	388631
Number of reflections	22247	6305
<I/σ(I)>	13.7	2.22
Completeness [%]	99.8	99.2
Redundancy	9.895	9.349
CC(1/2)	0.999	0.915

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	140 mM sodium citrate tribasic dihydrate, 60 mM magnesium chloride hexahydrate, 30 mM tris hydrochloride pH 8.5, 14% (w/v) polyethylene glycol 3350, and 9% (w/v) polyethylene glycol 4000