3B4W

Crystal structure of Mycobacterium tuberculosis aldehyde dehydrogenase complexed with NAD+

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2005-12-10
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9795, 0.9800, 0.9600
Spacegroup name	P 43 21 2
Unit cell lengths	135.111, 135.111, 72.543
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.896 - 1.800
R-factor	0.1693
Rwork	0.168
R-free	0.19580
Structure solution method	MAD
RMSD bond length	0.008
RMSD bond angle	1.209
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SOLVE
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.896	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.091	0.511
Number of reflections	62513
<I/σ(I)>	12.8	3.2
Completeness [%]	98.3	99.6
Redundancy	7.5	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	0.1 M MES, 0.8 M Ammonium sulfate, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K