5JY1

Crystal Structure of putative short-chain dehydrogenase/reductase from Burkholderia xenovorans LB400 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	2016-03-16
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	68.410, 95.700, 84.140
Unit cell angles	90.00, 98.52, 90.00

Refinement procedure

Resolution	48.826 - 1.650
R-factor	0.1467
Rwork	0.146
R-free	0.17490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2uvd
RMSD bond length	0.006
RMSD bond angle	0.805
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX (dev_2356)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.847	48.847	1.690
High resolution limit [Å]	1.650	7.380	1.650
Rmerge	0.058	0.020	0.562
Number of reflections	128505
<I/σ(I)>	14.47	38.87	2.26
Completeness [%]	99.9	96.9	99.9
Redundancy	3.76
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	290	MCSG-1 h3(270609h3): 30% PEG 3350, 0.2M Lithium Acetate; cryo: 20%EG 2 steps; BuxeA.00010.t.B1.PS37842 at 17.93 mg/ml, puck cnd5-10