5JYD

Crystal Structure of a Putative Short Chain Dehydrogenase from Burkholderia cenocepacia

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	2013-08-14
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 1 21 1
Unit cell lengths	86.800, 107.820, 117.690
Unit cell angles	90.00, 97.63, 90.00

Refinement procedure

Resolution	48.937 - 1.650
R-factor	0.1425
Rwork	0.141
R-free	0.17410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.022
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.690
High resolution limit [Å]	1.650	7.380	1.650
Rmerge	0.063	0.027	0.469
Number of reflections	255624
<I/σ(I)>	11.74	29.42	2.38
Completeness [%]	99.3	94.3	99.8
Redundancy	3.15
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	290	BuceA.00010.v.B2.PS01749 at 26.4 mg/ml in 20 mM Hepes pH 7.0, 0.3M NaCl, 5% Glycerol, 1 mM TCEP mixed 1:1 with MCSG1E(E07): 20% PEG-3350,0.2 M Ammonium Iodide.MCSG1E: batch of MCSG1 screens delivered from production core was missing 2 wells. Cryoprotected with 15%EG