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5EZ4

2.11 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) P449M/Y450L double mutant from Staphylococcus aureus in complex with NAD+ and BME-modified Cys289

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAPS BEAMLINE 21-ID-F
Synchrotron siteAPS
Beamline21-ID-F
Temperature [K]100
Detector technologyCCD
Collection date2015-06-29
DetectorMARMOSAIC 225 mm CCD
Wavelength(s)0.97872
Spacegroup nameC 1 2 1
Unit cell lengths225.026, 102.158, 118.330
Unit cell angles90.00, 104.85, 90.00
Refinement procedure
Resolution29.690 - 2.110
R-factor0.14281
Rwork0.141
R-free0.17474
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)4mpb
RMSD bond length0.011
RMSD bond angle1.545
Data scaling softwareHKL-2000
Phasing softwarePHASER
Refinement softwareREFMAC (5.7.0029)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]30.0002.150
High resolution limit [Å]2.1102.110
Rmerge0.1360.496
Number of reflections154078
<I/σ(I)>9.922.06
Completeness [%]99.999.5
Redundancy3.53
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP7295Potein: 6 mg/ml, 10 mM Tris-HCl, pH 8.3, 500 mM NaCl, 5 mM BME, 5mM NAD+. Crystallization: Classics II D3: 100 mM HEPES, pH 7.0, 30%(v/v) Jeffamine ED-2001. Cryo: crystallization condition

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