5IF3

Crystal structure of a Short-chain dehydrogenase/reductase SDR from Burkholderia vietnamiensis

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	2016-02-17
Detector	RAYONIX MX-225
Wavelength(s)	0.97872
Spacegroup name	C 2 2 21
Unit cell lengths	77.960, 85.780, 128.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.688 - 1.650
R-factor	0.1564
Rwork	0.155
R-free	0.18070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1oaa
RMSD bond length	0.005
RMSD bond angle	0.758
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_2328)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.688	40.688	1.690
High resolution limit [Å]	1.650	7.380	1.650
Rmerge	0.058	0.038	0.471
Number of reflections	52066
<I/σ(I)>	17.88	38.42	3.62
Completeness [%]	99.9	96.8	100
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	Morpheus H1: 10% w/v PEG 20 000, 20% v/v PEG MME 550; 20mM each sodium L-glutamate, DL-alanine, glycine, DL-lysine HCl, DL-serine; 0.1 M MES/imidazole pH 6.5;.BuviA.00010.x.B1.PS02539 at 20mg/ml; cryo: direct; tray 269295h1; puck wxy5-1