1D1S

WILD-TYPE HUMAN SIGMA (CLASS IV) ALCOHOL DEHYDROGENASE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	113
Detector technology	IMAGE PLATE
Collection date	1997-08-10
Detector	RIGAKU RAXIS IIC
Spacegroup name	P 1 21 1
Unit cell lengths	86.400, 90.900, 121.100
Unit cell angles	90.00, 99.60, 90.00

Refinement procedure

Resolution	50.000 - 2.500
R-factor	0.22
Rwork	0.217
R-free	0.26800
RMSD bond length	0.010
RMSD bond angle	24.800 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.600
High resolution limit [Å]	2.500	2.500
Rmerge	0.085	0.368
Total number of observations	254379 *
Number of reflections	58678
<I/σ(I)>	17.1
Completeness [%]	91.4	76
Redundancy	4.33	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	6.5	4 *	100 MM CACODYLATE, 100 MM ZINC ACETATE, 7.5 MM NAD+, 18% POLYETHYLENE GLYCOL 6000, 8 MG/ML ENZYME, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	cacodylate	100 (mM)
2	1	1	zinc acetate	100 (mM)
3	1	1	NAD+	7.5 (mM)
4	1	1	PEG6000	18 (%(w/v))
5	1	1	protein	8 (mg/ml)