5UHW

Crystal Structure of an Oxidoreductase from Agrobacterium radiobacter in Complex with NAD+ 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	2016-07-06
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97931
Spacegroup name	C 1 2 1
Unit cell lengths	138.674, 112.856, 65.741
Unit cell angles	90.00, 95.02, 90.00

Refinement procedure

Resolution	19.980 - 2.240
R-factor	0.18942
Rwork	0.188
R-free	0.21601
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ezy
RMSD bond length	0.012
RMSD bond angle	1.491
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP (11.3.02)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.980	2.360
High resolution limit [Å]	2.240	2.240
Rmerge	0.095	0.767
Rmeas	0.131	1.025
Rpim	0.090	0.675
Number of reflections	48152	6729
<I/σ(I)>	6.5	1.2
Completeness [%]	99.1	95.6
Redundancy	3.7	2.9
CC(1/2)	0.989	0.374

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