5VP5

Crystal structure of a 3-oxoacyl-acyl-carrier protein reductase FabG4 from Mycobacterium smegmatis bound to NAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2017-04-29
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	101.580, 60.610, 76.270
Unit cell angles	90.00, 126.69, 90.00

Refinement procedure

Resolution	48.625 - 1.800
R-factor	0.1379
Rwork	0.136
R-free	0.17700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3u0b
RMSD bond length	0.006
RMSD bond angle	0.791
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX ((dev_2744))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.625	48.625	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.035	0.025	0.127
Rmeas	0.042	0.030	0.155
Number of reflections	34407	415	2513
<I/σ(I)>	22.99	46.01	7.42
Completeness [%]	99.1	96.5	98.4
Redundancy	3.336	3.113	2.955
CC(1/2)	0.999	0.999	0.975

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	MysmA.00010.a.A1.PW28467 at 19.87 mg/mL with 4 mM NAD against MCSG1 screen condition E3 50 mM MgCl2, 0.1 M Hepes pH 7.5, 30% PEG 550 MME soaked overnight with 10 mM NAD, crystal tracking ID 271652e3, unique puck ID hnk3-3