7U0O

Crystal structure of an enoyl-[acyl-carrier-protein] reductase InhA from Mycobacterium fortuitum bound to NAD and NITD-916

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2022-02-10
Detector	RAYONIX MX300HE
Wavelength(s)	0.97872
Spacegroup name	C 1 2 1
Unit cell lengths	79.300, 101.540, 76.480
Unit cell angles	90.00, 114.36, 90.00

Refinement procedure

Resolution	39.380 - 2.050
R-factor	0.2073
Rwork	0.205
R-free	0.24730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7k73
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.20_4438)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.380	39.380	2.100
High resolution limit [Å]	2.050	9.170	2.050
Rmerge	0.063	0.027	0.391
Rmeas	0.074	0.033	0.462
Total number of observations	123465
Number of reflections	34582	393	2555
<I/σ(I)>	13.32	34.75	3.3
Completeness [%]	99.6	95.2	99.8
Redundancy	3.57	3.369	3.591
CC(1/2)	0.998	0.998	0.892

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	287	MyfoA.00170.a.B1.PS38584 at 19 mg/mL with 3.5 mM NAD and 3.5 mM NITD-916 against JCSG+ screen condition A11, 0.2 M ammonium dihydrogen phosphate, 0.1 M Tris pH 8.5, 50% MPD, crystal tracking ID 323553a11, unique puck ID jrh6-3