4ID9

Crystal structure of a short-chain dehydrogenase/reductase superfamily protein from agrobacterium tumefaciens (TARGET EFI-506441) with bound nad, monoclinic form 1

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	52.356, 74.426, 95.341
Unit cell angles	90.00, 97.10, 90.00

Refinement procedure

Resolution	29.248 - 1.600
R-factor	0.1825
Rwork	0.181
R-free	0.21280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3enk
RMSD bond length	0.006
RMSD bond angle	1.078
Data reduction software	MOSFLM
Data scaling software	SCALA (0.1.27)
Phasing software	BALBES
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	94.610	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.050	0.477
Number of reflections	94951
<I/σ(I)>	12.8	2.3
Completeness [%]	99.1	98.8
Redundancy	3.5	3.1

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 (0.2 M Ammonium Acetate, 0.1 M Bis-Tris:HCl pH 6.5, 25% (w/v) PEG 3350); Cryoprotection (0.40 mM Ammonium Acetate, 0.20 mM Bis-Tris:HCl pH 6.5, 40% (w/v) PEG 3350, 5 mM NAD, 5 mM UDP-GAL), sitting drop vapor diffusion, temperature 298K