4WUV

Crystal Structure of a putative D-Mannonate oxidoreductase from Haemophilus influenza (Avi_5165, TARGET EFI-513796) with bound NAD

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	2014-10-15
Detector	RAYONIX MX225HE
Wavelength(s)	0.9793
Spacegroup name	C 2 2 21
Unit cell lengths	67.976, 138.382, 115.942
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.084 - 1.551
R-factor	0.1422
Rwork	0.141
R-free	0.17160
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.290
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	1.580
High resolution limit [Å]	1.550	4.210	1.550
Rmerge	0.098	0.034	0.893
Total number of observations	644817
Number of reflections	79010
<I/σ(I)>	9.3
Completeness [%]	99.7	95.1	100
Redundancy	8.2	7.6	8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	Protein (16.36 mg/ml, 10 mM HEPES pH 7.5, 5 mM DTT, 5% Glycerol, 10 mM NAD); Reservoir (0.2 M Lithium Chloride, 20 %(w/v) PEG 3350 ); Cryoprotection (80% Reservoir + 20% Glycerol