4IDG

Crystal structure of a short-chain dehydrogenase/reductase superfamily protein from agrobacterium tumefaciens (TARGET EFI-506441) with bound NAD, monoclinic form 2

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	2012-12-08
Detector	RAYONIX MX225HE
Wavelength(s)	0.9793
Spacegroup name	P 1 21 1
Unit cell lengths	77.388, 57.703, 95.418
Unit cell angles	90.00, 108.68, 90.00

Refinement procedure

Resolution	35.746 - 1.900
R-factor	0.1787
Rwork	0.177
R-free	0.21560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4id9
RMSD bond length	0.006
RMSD bond angle	1.048
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	AMoRE
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	90.391	90.391	2.000
High resolution limit [Å]	1.900	6.010	1.900
Rmerge		0.024	0.582
Total number of observations		6278	28750
Number of reflections	61811
<I/σ(I)>	12.3	26.2	1.4
Completeness [%]	98.0	88	97.7
Redundancy	3.5	3.4	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	sitting drop vapor diffusion	6.5	298	Protein (10mM Tris pH 7.9, 5 mM NAD, 5 mM UDP-GAL; Reservoir (0.1 M Bis-Tris:HCl pH 6.5 20% (w/v) PEG MME 5000); Cryoprotection (Reservoir + 20% ethylene glycol, 5 mM NAD, 5 mM UDP-GAL), sitting drop vapor diffusion, temperature 298K