4MPB

1.7 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) from Staphylococcus aureus

Replaces:  3ED6

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	2008-08-11
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 2
Unit cell lengths	106.313, 118.570, 87.947
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.790 - 1.700
R-factor	0.14027
Rwork	0.138
R-free	0.17531
Structure solution method	MIR
RMSD bond length	0.014
RMSD bond angle	1.694
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]	88.050	1.760
High resolution limit [Å]	1.700	1.700
Rmerge	0.074	0.526
Number of reflections	122661
<I/σ(I)>	19.89	2.5
Completeness [%]	100.0	100
Redundancy	5.9	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	295	1:1 v/v JCSG+ Suite condition 42 to 7.4 mg/mL protein (in 0.5 M sodium chloride, 5 mM BME, 10 mM Tris-HCl, pH 8.3), VAPOR DIFFUSION, SITTING DROP, temperature 295K