5K9Z

Crystal Structure of putative short-chain dehydrogenase/reductase from Burkholderia xenovorans LB400

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	2016-04-13
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	86.290, 54.760, 115.730
Unit cell angles	90.00, 100.25, 90.00

Refinement procedure

Resolution	44.173 - 2.000
R-factor	0.1669
Rwork	0.166
R-free	0.20020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nff
RMSD bond length	0.007
RMSD bond angle	0.778
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX (dev_2386)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.090	0.030	0.508
Number of reflections	71539
<I/σ(I)>	12.62	34.67	3.14
Completeness [%]	98.8	97.7	98.2
Redundancy	4.2
CC(1/2)	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	290	Morpheus h11 (270147h11): 10% Peg 4000, 20% glycerol, 0.02M amino acid (0.2 M sodium l-glutamate, 0.2 M dl-alanine, 0.2 M glycine, 0.2 M dl-lysine HCl, 0.2 M dl-serine), 0.1M bicine/trizma ph 8.5; cryo: direct; BuxeA.00010.p.B1.ps37825 at 18.15 mg/ml, puck sbt3-10