5TRT

Crystal Structure of enoyl-(acyl carrier protein) reductase from Burkholderia pseudomallei 1710b bound to 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	2016-07-05
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	63.490, 119.350, 135.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.181 - 1.850
R-factor	0.1457
Rwork	0.145
R-free	0.17630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ek2
RMSD bond length	0.006
RMSD bond angle	0.778
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX ((1.11rc3_2553: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.380	44.380	1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.078	0.026	0.521
Number of reflections	88784
<I/σ(I)>	17.22	43.98	3.35
Completeness [%]	99.9	97.4	100
Redundancy	6.08
CC(1/2)	0.998	0.999	0.894

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	MCSG-1 d7 274321d7: 0.1 M sodium citrate/citric acid, pH 6.5, 40% PEG300, 4 mM NAD, 4 mM NADP, pH 6.5, cryoprotectant: 20% ethylene glycol, BupsA.00010.b.B1.PS00034 at 18.8 mg/mL, puck bsa9-6