4MPY

1.85 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) from Staphylococcus aureus (IDP00699) in complex with NAD+

Replaces:  3FG0

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2008-10-10
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	99.866, 159.146, 122.993
Unit cell angles	90.00, 94.79, 90.00

Refinement procedure

Resolution	24.980 - 1.850
R-factor	0.12688
Rwork	0.126
R-free	0.16675
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.722
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]	25.000	1.880
High resolution limit [Å]	1.850	1.850
Rmerge	0.096	0.431
Number of reflections	324147
<I/σ(I)>	12.84	3.21
Completeness [%]	100.0	100
Redundancy	4.1	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	295	1:1 v/v PEGsII Suite (condition D10) and protein (7.4 mg/mL in 0.25 M sodium chloride, 5 mM BME, 10 mM Tris-HCl, pH 8.3, 2 mM NAD+), VAPOR DIFFUSION, SITTING DROP, temperature 295K