6Q1Y

Crystal Structure of Enoyl-[acyl-carrier-protein] reductase from Mycobacterium avium with bound NAD

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	2019-07-11
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 62 2 2
Unit cell lengths	95.320, 95.320, 139.590
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.275 - 1.650
R-factor	0.1427
Rwork	0.142
R-free	0.16890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2H7I
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX ((dev_3584: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.275	41.275	1.690
High resolution limit [Å]	1.650	7.380	1.650
Rmerge	0.056	0.026	0.551
Rmeas	0.058	0.027	0.570
Total number of observations	803764
Number of reflections	45632	601	3309
<I/σ(I)>	32.41	69.13	4.99
Completeness [%]	99.8	95.1	100
Redundancy	17.614	14.872	14.892
CC(1/2)	1.000	0.999	0.982

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	287	MyavA.00170.a.B1.PS38585 @ 20.93 mg/mL, incubated with 5 mM NAD, mixed 0.4uL protein ligand complex + 0.4uL JCSG+ (D10): 40% (v/v) PEG300, 100 mM Sodium Cacodylate/ HCl pH 6.5, 200 mM Calcium acetate. Tray ID: 310540 D10, puck: ixz5-8