4NU9

2.30 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) from Staphylococcus aureus with BME-free 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	2013-11-18
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 2
Unit cell lengths	106.639, 118.427, 88.532
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.870 - 2.300
R-factor	0.16215
Rwork	0.159
R-free	0.21538
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mpb
RMSD bond length	0.014
RMSD bond angle	1.705
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	2.340
High resolution limit [Å]	2.300	2.300
Rmerge	0.107	0.501
Number of reflections	48647
<I/σ(I)>	18.37	4.4
Completeness [%]	96.9	100
Redundancy	7.3	7.5

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, crystallized using the JCSG+ Suite (D6: 0.2 M magnesium chloride, 0.1 M Tris, pH 8.5, 20% w/v PEG8000), VAPOR DIFFUSION, SITTING DROP, temperature 295K