8HDF

Full length crystal structure of mycobacterium tuberculosis FadD23 in complex with ANP and PLM

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	2020-11-20
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97853
Spacegroup name	P 61 2 2
Unit cell lengths	72.837, 72.837, 457.908
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.410 - 2.240
R-factor	0.2083
Rwork	0.206
R-free	0.25640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3e53
RMSD bond length	0.008
RMSD bond angle	0.977
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (v1.20.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.380
High resolution limit [Å]	2.240	2.240
Number of reflections	36391	10499
<I/σ(I)>	21.13
Completeness [%]	99.9	99.6
Redundancy	7.13
CC(1/2)	0.990	0.865

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		287	70 mM Tris pH 8.5, 140 mM sodium citrate tribasic dihydrate, 140 mM ammonium phosphate monobasic, 35% w/v (+/-)-2-methyl-2,4-pentanediol, and 14% (w/v) polyethylene glycol 3350