7L6C

Crystal Structure of Enoyl-[acyl-carrier-protein] reductase InhA from Mycobacterium abscessus in complex with NAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2020-12-01
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	206.660, 92.630, 98.130
Unit cell angles	90.00, 118.32, 90.00

Refinement procedure

Resolution	46.310 - 1.850
R-factor	0.19
Rwork	0.190
R-free	0.21850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	apo structure PDB code 7KLI
RMSD bond length	0.008
RMSD bond angle	0.954
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19rc 4035)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.074	0.046	0.593
Rmeas	0.076	0.047	0.627
Number of reflections	138659	1619	10100
<I/σ(I)>	25.53	60.5	3.14
Completeness [%]	99.7	98.5	99.3
Redundancy	16.298	20.349	9.292
CC(1/2)	0.999	0.998	0.905

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.27	287	Optimization condition around RigakuReagents JCSG+ E1: 100mM Sodium cacodylate / HCl pH 6.27, 1090mM sodium citrate tribasic: MyabA.00710.a.B1.PS38577 at 23.06mg/ml + 4mM NAD: tray: 319064 c9: cryo: 20% EG + 4mM NAD: puck: ZXC1-5.