1O01

Human mitochondrial aldehyde dehydrogenase complexed with crotonaldehyde, NAD(H) and Mg2+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12C
Synchrotron site	NSLS
Beamline	X12C
Temperature [K]	100
Detector technology	CCD
Collection date	1999-08-29
Detector	BRANDEIS - B4
Wavelength(s)	0.9786
Spacegroup name	P 21 21 21
Unit cell lengths	142.133, 150.571, 176.782
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.000 * - 2.150
R-factor	0.175
Rwork	0.170
R-free	0.20700 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cw3
RMSD bond length	0.006
RMSD bond angle	1.340 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.000 *	2.230
High resolution limit [Å]	2.150	2.150
Rmerge	0.059	0.136
Total number of observations	688308 *
Number of reflections	188672
<I/σ(I)>	19.5	7.2
Completeness [%]	90.7 *	71.9 *
Redundancy	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.4	20 *	ACES, PEG 6000, Guanidine HCl, MgCl2, DTT, NAD+. Crystal soaked with crotonaldehyde prior to data collection., pH 6.4, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	sodium-ACES	100 (mM)	pH6.2-6.6
2	1	reservoir	PEG6000MW	15-19 (%(w/v))
3	1	reservoir	guanidine-HCl	100 (mM)
4	1	reservoir		10 (mM)
5	1	reservoir	dithiothreitol	8 (mM)
6	1	drop	protein	8 (mg/ml)