5DIB

2.25 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB) Y450L point mutant from Staphylococcus aureus in complex with NAD+ and BME-modified 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	2015-06-29
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	C 1 2 1
Unit cell lengths	224.866, 102.633, 118.243
Unit cell angles	90.00, 104.83, 90.00

Refinement procedure

Resolution	29.720 - 2.250
R-factor	0.21757
Rwork	0.216
R-free	0.25532
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mpb
RMSD bond length	0.011
RMSD bond angle	1.769
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]	29.720	2.290
High resolution limit [Å]	2.250	2.250
Rmerge	0.142	0.649
Number of reflections	122946
<I/σ(I)>	9.4	2.05
Completeness [%]	99.6	99.8
Redundancy	3.7	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	295	Protein: BetB23 (Y450L mutant), 7 mg/ml in 10 mM Tris-HCl pH 8.3 500 mM NaCl 5 mM BME 5 mM NAD (co-crystallized) Crystallization: on 11/19/2014; The Classics II Suite (D3): 0.1 M HEPES pH 7.0 30% (v/v) Jeffamine ED-2001; soaked in crystallization conditions for cryo protection.