7L00

Crystal Structure of C. difficile Enoyl-Acyl Carrier Protein Reductase (FabK) in Complex with an Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2020-03-01
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	97.900, 66.150, 101.780
Unit cell angles	90.00, 90.09, 90.00

Refinement procedure

Resolution	36.690 - 1.720
R-factor	0.1463
Rwork	0.144
R-free	0.18510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2z6j
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.280	37.280	1.750
High resolution limit [Å]	1.720	9.420	1.720
Rmerge	0.059	0.037	0.507
Total number of observations	624006	3331	26377
Number of reflections	137306	873	6702
<I/σ(I)>	12.1	25.9	2.1
Completeness [%]	99.3	97	97.9
Redundancy	4.5	3.8	3.9
CC(1/2)	0.998	0.988	0.792

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277.15	1.0M Tris(base) ;1.0M BICINE pH8.5, 25% PEG (w/v)3350 , 25% (v/v)PEG 1000, 25% (v/v) MPD, amino acids 0.2M DL-Glutamic acid monohydrate; 0.2M DL-Alanine; 0.2M Glycine; 0.2M DL-Lysine monohydrochloride; 0.2M DL-Serine