7U0M

Crystal structure of a enoyl-[acyl-carrier-protein] reductase (InhA) from Mycobacterium abscessus 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	2021-11-04
Detector	RAYONIX MX300HE
Wavelength(s)	0.97872
Spacegroup name	C 1 2 1
Unit cell lengths	78.310, 102.310, 76.820
Unit cell angles	90.00, 114.17, 90.00

Refinement procedure

Resolution	41.320 - 1.450
R-factor	0.1511
Rwork	0.150
R-free	0.17870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7l6c
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]	41.320	41.320	1.490
High resolution limit [Å]	1.450	6.480	1.450
Rmerge	0.046	0.038	0.228
Rmeas	0.053	0.044	0.285
Total number of observations	378452
Number of reflections	95830	1108	6037
<I/σ(I)>	18.13	33.07	4.29
Completeness [%]	98.2	98.1	84.4
Redundancy	3.949	3.94	2.681
CC(1/2)	0.998	0.997	0.933

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	287	MyabA.00170.a.B1.PS38577 at 23.06 mg/mL with 3.5 mM NAD and 3.5 mM NITD-916 against the Index Screen condition H10: 0.2 M sodium citrate tribasic, 20% ethylene glycol supplemented with compounds as cryo-protectant, crystal ID 323195h10, unique puck ID tdn4-6