4NEA

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-14
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	86.728, 142.073, 163.112
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.850 - 1.900
R-factor	0.14204
Rwork	0.140
R-free	0.18800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mpb
RMSD bond length	0.014
RMSD bond angle	1.698
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.082	0.446
Number of reflections	155760
<I/σ(I)>	22.7	4.6
Completeness [%]	97.9	100
Redundancy	7.2	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.3	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 condition: JCSG+ Suite #G9 (0.1 M potassium thiocyonate, 30% w/v PEG2000 MME), VAPOR DIFFUSION, SITTING DROP, temperature 295K