5JC8

Crystal structure of a putative short-chain dehydrogenase/reductase from Burkholderia xenovorans

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	2016-03-03
Detector	RAYONIX MX-225
Wavelength(s)	0.97857
Spacegroup name	P 1 21 1
Unit cell lengths	71.180, 81.080, 86.370
Unit cell angles	90.00, 94.53, 90.00

Refinement procedure

Resolution	38.023 - 1.450
R-factor	0.1413
Rwork	0.141
R-free	0.15760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ni5
RMSD bond length	0.007
RMSD bond angle	0.878
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (dev_2356)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.023		1.490
High resolution limit [Å]	1.450	6.480	1.450
Rmerge	0.038	0.019	0.351
Number of reflections	165687
<I/σ(I)>	25.1	59.94	4.45
Completeness [%]	95.8	93.7	84.8
Redundancy	5.2
CC(1/2)	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	290	Rigaku Reagents JCSG+ screen H11: 0.2 M Magnesium Chloride, 0.1 M Bis-Tris pH 5.5, 25% PEG 3350, BuxeA.00010.c.B1 PS02595 at 22.5mg/ml, cryo protected in 80% mother liquor-20% ethylene glycol mix