5TT1

Crystal Structure of a Putative short-chain alcohol dehydrogenase from Burkholderia multivorans

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	2016-06-22
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	C 1 2 1
Unit cell lengths	190.070, 53.190, 66.430
Unit cell angles	90.00, 89.39, 90.00

Refinement procedure

Resolution	40.619 - 1.800
R-factor	0.1774
Rwork	0.176
R-free	0.20760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5idq
RMSD bond length	0.006
RMSD bond angle	0.826
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		1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.062	0.037	0.489
Number of reflections	61331
<I/σ(I)>	13.59	30.55	2.54
Completeness [%]	99.2	97.8	99.3
Redundancy	3.8
CC(1/2)	0.997	0.997	0.828

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	BumuA.00010.z.B1.PS37887 at 25 mg/ml, mixed 1:1 with an equal volume Morpheus(c2): 10% (w/v) PEG-8000, 20% (v/v) ethylene glycol, 0.1 M MES/imidazole, pH=6.5, 0.03 M each sodium nitrate, disodium hydrogen phosphate, and ammonium sulfate