7KLI

Crystal Structure of Enoyl-[acyl-carrier-protein] reductase [NADH] (InhA) from Mycobacterium abscessus

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	2020-06-27
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	78.840, 98.030, 147.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.140 - 1.750
R-factor	0.2067
Rwork	0.206
R-free	0.23330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2h7i as per Morda
RMSD bond length	0.008
RMSD bond angle	0.928
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX (1.19.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.800
High resolution limit [Å]	1.750	7.830	1.750
Rmerge	0.115	0.055	0.553
Rmeas	0.123	0.059	0.594
Number of reflections	114929	1423	8427
<I/σ(I)>	11	23.64	3.73
Completeness [%]	99.7	98.2	100
Redundancy	7.229	6.216	7.407
CC(1/2)	0.998	0.998	0.955

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	287	Microlytic MCSG1 screen, condition E1: 2000 mM ammonium sulfate, 100 mM HEPES free acid NaOH pH 7.5: MyabA.00170.a.B1.PS38577 at 23.06 mg/ml, tray 310181 e1, cryo 25% EG, puck hwn2-9