3UF0

Crystal structure of a putative NAD(P) dependent gluconate 5-dehydrogenase from Beutenbergia cavernae(EFI target EFI-502044) with bound NADP (low occupancy)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2011-09-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9793
Spacegroup name	P 43 21 2
Unit cell lengths	115.470, 115.470, 76.182
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.745 - 2.000
R-factor	0.1633
Rwork	0.162
R-free	0.19460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3o03
RMSD bond length	0.007
RMSD bond angle	1.034
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHENIX
Refinement software	PHENIX (1.7_650)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	81.685	42.740	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge		0.033	0.424
Total number of observations		13567	53029
Number of reflections	35340
<I/σ(I)>	20.1	18.8	1.8
Completeness [%]	99.9	98.8	99.9
Redundancy	10.9	10.9	10.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	sitting drop vapor diffuction	4.6	298	Protein (10 mM Hepes, pH 7.8, 150 mM NaCl, 10% glycerol, 5 mM DTT, 5 mM MgCl2; Reservoir (100 mM NaAcetate pH 4.6, 2 M NaFormate); Cryoprotection (Reservoir + 20% glycerol), sitting drop vapor diffuction, temperature 298K