5UI9

Crystal Structure of an Oxidoreductase from Agrobacterium radiobacter in Complex with NAD+, 2 -hydroxy-2-hydroxymethyl propanoic 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	2016-10-28
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97931
Spacegroup name	C 1 2 1
Unit cell lengths	137.881, 112.771, 65.371
Unit cell angles	90.00, 94.70, 90.00

Refinement procedure

Resolution	37.130 - 1.920
R-factor	0.18378
Rwork	0.183
R-free	0.20221
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5uhw
RMSD bond length	0.007
RMSD bond angle	1.198
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]	37.130	2.020
High resolution limit [Å]	1.920	1.920
Rmerge	0.090	1.194
Rmeas	0.124	1.613
Rpim	0.085	1.077
Number of reflections	73981	10718
<I/σ(I)>	7.2	1.5
Completeness [%]	97.7	97.1
Redundancy	3.8	3.8
CC(1/2)	0.993	0.310

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