5UIA

Crystal Structure of an Oxidoreductase from Agrobacterium radiobacter in Complex with NAD+, R-2,3-dihydroxyisovalerate and Magnesium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2016-10-26
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97931
Spacegroup name	C 1 2 1
Unit cell lengths	138.411, 113.926, 65.719
Unit cell angles	90.00, 95.10, 90.00

Refinement procedure

Resolution	29.490 - 2.180
R-factor	0.18515
Rwork	0.184
R-free	0.20939
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5uhw
RMSD bond length	0.008
RMSD bond angle	1.233
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.29)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.490	2.300
High resolution limit [Å]	2.180	2.180
Rmerge	0.103	1.037
Rmeas	0.143	1.444
Rpim	0.099	1.002
Number of reflections	49821	6897
<I/σ(I)>	8.2	2
Completeness [%]	94.3	89.4
Redundancy	3.7	3.4
CC(1/2)	0.990	0.339

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	3.5 M Sodium formate, 5 mM NAD+, 5 mM magnesium chloride