5TT0

Crystal Structure of an Oxidoreductase (short chain dehydrogenase/reductase family) from Burkholderia thailandensis

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	2016-10-06
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	C 1 2 1
Unit cell lengths	59.690, 109.080, 73.530
Unit cell angles	90.00, 99.65, 90.00

Refinement procedure

Resolution	45.428 - 1.700
R-factor	0.1627
Rwork	0.162
R-free	0.19230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jc8
RMSD bond length	0.005
RMSD bond angle	0.734
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX ((1.11_2563))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.740
High resolution limit [Å]	1.700	7.600	1.700
Rmerge	0.057	0.022	0.506
Number of reflections	50699
<I/σ(I)>	16.11	49.9	2.66
Completeness [%]	99.6	98.2	100
Redundancy	3.8
CC(1/2)	0.999	0.999	0.854

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	ButhA.00010.z.B1.PS02557 at 3.46 mg/ml, mixed 1:1 with an equal volume MCSG1(g5): 0.1 M Bis-Tris:HCl, pH=6.5, 2.0 M ammonium sulfate, cryoprotected with 20% ethylene glycol