5IG2

Crystal structure of a short chain dehydrogenase/reductase SDR from Burkholderia phymatum in complex with NAD

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	2016-02-03
Detector	RAYONIX MX-225
Wavelength(s)	0.97872
Spacegroup name	C 2 2 21
Unit cell lengths	83.520, 187.790, 108.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.895 - 1.800
R-factor	0.1419
Rwork	0.141
R-free	0.17720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tjr
RMSD bond length	0.006
RMSD bond angle	0.777
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]	46.895	46.895	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.065	0.021	0.542
Rmeas	0.071	0.023	0.591
Total number of observations	490706
Number of reflections	78892	968	5750
<I/σ(I)>	20.63	56.34	3.69
Completeness [%]	99.9	97.1	99.9
Redundancy	6.22		6.23
CC(1/2)	0.999	1.000	0.886

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	MCSG1 C4 (269066c4): 170mM Ammonium acetate, 85mM Sodium acetate:HCl pH4.6, 25.5% (w/v) PEG4000, 15% (v/v) Glycerol, 4mM NAD; direct cryo; puck kxt5-2