4HP8

Crystal structure of a putative 2-deoxy-d-gluconate 3-dehydrogenase from Agrobacterium Tumefaciens (target EFI-506435) with bound NADP

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	2012-10-18
Detector	RAYONIX MX225HE
Wavelength(s)	0.9793
Spacegroup name	P 43 21 2
Unit cell lengths	93.022, 93.022, 109.285
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.800 - 1.350
R-factor	0.1395
Rwork	0.139
R-free	0.15620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3uf0
RMSD bond length	0.015
RMSD bond angle	1.722
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]	109.285	25.800	1.420
High resolution limit [Å]	1.350	4.270	1.350
Rmerge	0.116	0.035	0.755
Total number of observations		49525	218771
Number of reflections	105259
<I/σ(I)>	15.3	16.4	1
Completeness [%]	99.9	99.4	99.8
Redundancy	14.5	13.6	14.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	Protein (10mM Tris, pH 7.9), Reservoir (0.1 M Bis-Tris:HCl, pH 6.5, 2.0 M Ammonium Sulfate, 10 mM NADP), Cryoprotection (Reservoir + 20% Ethylene glycol), vapor diffusion, sitting drop, temperature 298K