6D9Y

Crystal structure of a short chain dehydrogenase/reductase SDR from Burkholderia phymatum with partially occupied NAD

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	2016-03-16
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 42 21 2
Unit cell lengths	131.900, 131.900, 66.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.300
R-factor	0.1434
Rwork	0.143
R-free	0.15200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4nbv
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.330
High resolution limit [Å]	1.300	5.810	1.300
Rmerge	0.103	0.075	0.565
Rmeas	0.108	0.080	0.602
Number of reflections	143395	1785	10520
<I/σ(I)>	13.71	26.55	3.69
Completeness [%]	100.0	97.5	100
Redundancy	9.635	8.683	8.395
CC(1/2)	0.997	0.995	0.881

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	21.18 mg/mL BuphA.00010.x.B1.PS37816 + 4 mM NADP + MORPHEUS G2 (269916g2) (10% w/v PEG8000, 20% v/v ethylene glycol, 100 mM MES imidazole, pH 6.5, 20 mM sodium formate, 20 mM ammonium acetate, 20 mM trisodium citrate, 20 mM sodium potassium-L-tartrate, 20 mM sodium oxamate), direct cryoprotection, puck xut9-1