5EYU

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2015-06-29
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	C 1 2 1
Unit cell lengths	224.271, 102.721, 117.810
Unit cell angles	90.00, 104.75, 90.00

Refinement procedure

Resolution	29.660 - 1.720
R-factor	0.1647
Rwork	0.164
R-free	0.18295
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mpb
RMSD bond length	0.009
RMSD bond angle	1.416
Data scaling software	HKL-2000
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.750
High resolution limit [Å]	1.720	1.720
Rmerge	0.079	0.482
Number of reflections	271627
<I/σ(I)>	15.3	2.05
Completeness [%]	99.2	87.8
Redundancy	3.7	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	295	Protein: 7 mg/ml in 10 mM Tris-HCl, pH 8.3, 500 mM NaCl, 5 mM BME, 5 mM NAD. Crystallization: The Classics II Suite D3: 100 mM HEPES, pH 7.0, 30%(v/v) Jeffamine ED-2001. Cryo: crystallization condition