5UIB

Crystal Structure of an Oxidoreductase from Agrobacterium radiobacter in Complex with NAD+, L-tartaric acid 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	2016-10-19
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97931
Spacegroup name	C 1 2 1
Unit cell lengths	138.622, 113.109, 65.820
Unit cell angles	90.00, 94.61, 90.00

Refinement procedure

Resolution	26.600 - 2.650
R-factor	0.20594
Rwork	0.204
R-free	0.23881
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5uhw
RMSD bond length	0.008
RMSD bond angle	1.268
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.21)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.600	2.790
High resolution limit [Å]	2.650	2.650
Rmerge	0.099	0.827
Rmeas	0.137	1.134
Rpim	0.094	0.772
Number of reflections	29362	4299
<I/σ(I)>	5.5	1.1
Completeness [%]	99.4	99.9
Redundancy	3.8	3.8
CC(1/2)	0.994	0.538

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