5WJS

Crystal structure of oxidoreductase (short chain dehydrogenase/reductase family) from Burkholderia thailandensis complexed with NADH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2017-01-11
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	123.030, 123.030, 86.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.453 - 2.150
R-factor	0.1624
Rwork	0.160
R-free	0.19990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lvu
RMSD bond length	0.007
RMSD bond angle	0.848
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.7.18)
Refinement software	PHENIX ((1.12rc1_2807))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.453	46.453	2.210
High resolution limit [Å]	2.150	9.620	2.150
Rmerge	0.084	0.030	0.527
Rmeas	0.090	0.032	0.572
Number of reflections	36735	492	2657
<I/σ(I)>	15.86	39.87	3.71
Completeness [%]	99.9	98	99.8
Redundancy	8.244	7.234	6.662
CC(1/2)	0.999	0.999	0.885

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	290	ButhA.00010.g.B1.PS01774 @ 20.96 mg/mL with 4mM NAD incubated at 16C; 28599c10 = JCSG+ C10: 0.1 M BICINE, pH 9.0, 10 % w/v PEG 20,000, 2 % v/v 1,4-Dioxane: Cryo = 25% EG: puck zvu9-7