4QN2

2.6 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) G234S mutant from Staphylococcus aureus (IDP00699) in complex with NAD+ and BME-free Cys289

Replaces:  4NI4

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	2013-10-14
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	88.592, 168.368, 144.523
Unit cell angles	90.00, 104.92, 90.00

Refinement procedure

Resolution	29.780 - 2.600
R-factor	0.18605
Rwork	0.184
R-free	0.21925
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mpb
RMSD bond length	0.012
RMSD bond angle	1.587
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.640
High resolution limit [Å]	2.600	2.600
Rmerge	0.104	0.607
Number of reflections	117959
<I/σ(I)>	12.8	2.34
Completeness [%]	93.7	97.1
Redundancy	3.9	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	295	7 mg/mL protein in 10 mM Tris-HCl, pH 8.3, 500 mM sodium chloride, 0.5 mM TCEP, 2 mM NAD+, crystallization: The Classics II Suite (G9): 0.2 M ammonium acetate, 0.1 M Tris, pH 8.5, 25% w/v PEG3350, VAPOR DIFFUSION, SITTING DROP, temperature 295K