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4ZXU

2.85 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) H448F/P449M double mutant from Staphylococcus aureus in complex with NAD+ and BME-free Cys289

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAPS BEAMLINE 21-ID-G
Synchrotron siteAPS
Beamline21-ID-G
Temperature [K]100
Detector technologyCCD
Collection date2014-12-01
DetectorMARMOSAIC 300 mm CCD
Wavelength(s)0.97856
Spacegroup nameP 1 21 1
Unit cell lengths88.998, 168.999, 144.467
Unit cell angles90.00, 104.51, 90.00
Refinement procedure
Resolution29.890 - 2.850
R-factor0.16666
Rwork0.164
R-free0.21253
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)4mpb
RMSD bond length0.009
RMSD bond angle1.615
Data reduction softwareHKL-2000
Data scaling softwareHKL-2000
Phasing softwarePHASER
Refinement softwareREFMAC (5.7.0029)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]30.0002.900
High resolution limit [Å]2.8502.850
Rmerge0.1170.683
Number of reflections96507
<I/σ(I)>11.92
Completeness [%]100.0100
Redundancy3.83.9
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP8.5295Crystallization: The Classics II Suite G5: 0.2 M Lithium sulfate, 0.1 M Tris pH 8.5, 25% (w/v) PEG 3350. Protein: 5 mg/ml in 10 mM Tris-HCl pH 8.3, 500 mM NaCl, 0.5 mM TCEP, 5 mM NAD+. Cryo: crystallization condition

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