1CW3

HUMAN MITOCHONDRIAL ALDEHYDE DEHYDROGENASE COMPLEXED WITH NAD+ AND MN2+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	113
Detector technology	IMAGE PLATE
Collection date	1998-08-08
Detector	RIGAKU RAXIS IIC
Spacegroup name	P 1 21 1
Unit cell lengths	101.400, 176.300, 102.000
Unit cell angles	90.00, 94.70, 90.00

Refinement procedure

Resolution	45.000 - 2.580
R-factor	0.175 *
Rwork	0.175
R-free	0.24200
RMSD bond length	0.007
RMSD bond angle	1.280
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.000	2.680
High resolution limit [Å]	2.580	2.580
Rmerge	0.072	0.287
Total number of observations	221417 *
Number of reflections	102859
<I/σ(I)>	12.6
Completeness [%]	91.6	64.3
Redundancy	2.15	1.51

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	6.2 *	293	100 MM ACES, PH 6.4, 100 MM GUANIDINE-HCL, 2 MM NAD+, 4 MM DTT, 16% PEG 6000, 8 MG/ML ENZYME SOAKED WITH 8 MM MNCL2 FOR 2 DAYS, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	protein	8 (mg/ml)
2	1	2	ACES	100 (mM)
3	1	2	guanidine-HCl	100 (mM)
4	1	2	NAD+	2 (mM)
5	1	2	dithiothreitol	3 (mM)
6	1	2	PEG6000	17 (%(w/v))