7KXA

Crystal structure of Enoyl-[acyl-carrier-protein] reductase [NADH] (InhA) from Mycobacterium kansasii in complex with NAD

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	2020-11-12
Detector	RAYONIX MX-300
Wavelength(s)	0.97856
Spacegroup name	P 62 2 2
Unit cell lengths	97.670, 97.670, 141.030
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.870 - 1.800
R-factor	0.1519
Rwork	0.151
R-free	0.16960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6udf apo structure
RMSD bond length	0.009
RMSD bond angle	0.936
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19rc4-4035)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.055	0.025	0.626
Rmeas	0.057	0.026	0.690
Number of reflections	37516	519	2716
<I/σ(I)>	23.64	51.65	2.29
Completeness [%]	99.9	97.7	99.3
Redundancy	10.439	8.934	5.635
CC(1/2)	0.999	0.999	0.866

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	287	RigakuReagents JCSG+ screen C9: 25% (V/V) propanediol-1,2, 10% (V/V) glycerol, 100mM potassium phosphate monobasic / sodium phosphate dibasic pH 6.5: MykaA.00472.a.B1.PS38576 at 27.08mg/ml + 4.5mM NAD: tray 318760 c9: cryo: 20% EG: puck nso5-4.