4IBO

Crystal structure of a putative gluconate dehydrogenase from agrobacterium tumefaciens (target EFI-506446)

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	2012-11-08
Detector	RAYONIX MX225HE
Wavelength(s)	0.9793
Spacegroup name	P 32 2 1
Unit cell lengths	135.783, 135.783, 126.165
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	53.293 - 2.100
R-factor	0.1539
Rwork	0.152
R-free	0.18680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3enk
RMSD bond length	0.007
RMSD bond angle	1.043
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	BALBES
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	117.592	126.165	2.210
High resolution limit [Å]	2.100	6.640	2.100
Rmerge		0.024	0.657
Total number of observations		23901	97907
Number of reflections	78427
<I/σ(I)>	19.5	26.3	1.2
Completeness [%]	99.9	98.5	99.7
Redundancy	9.7	9.1	8.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	sitting drop vapor diffusion	8.5	298	Protein (10mM Tris pH 7.9; Reservoir (0.2 M Magnesium Chloride 0.1 M Tris:HCl pH 8.5 25% (w/v) PEG 3350); Cryoprotection (50 mM Magnesium Chloride 20 mM Tris:HCl pH 8.5 40% (w/v) PEG 3350), sitting drop vapor diffusion, temperature 298K