7UDE

Horse liver alcohol dehydrogenase with NAD and trifluoroethanol at 125 K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	125
Detector technology	CCD
Collection date	2009-06-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9184
Spacegroup name	P 1
Unit cell lengths	44.280, 51.180, 92.590
Unit cell angles	91.90, 103.02, 109.89

Refinement procedure

Resolution	19.970 - 1.100
R-factor	0.1337
Rwork	0.133
R-free	0.15990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ua6
RMSD bond length	0.014
RMSD bond angle	1.946
Data reduction software	d*TREK
Data scaling software	d*TREK (9.9.9.8L)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.970	19.970	1.140
High resolution limit [Å]	1.100	2.370	1.100
Rmerge	0.051	0.028	0.531
Rmeas	0.059	0.032	0.612
Total number of observations	1144666	117731	111117
Number of reflections	282985	28882	27443
<I/σ(I)>	8.9	32.7	1.3
Completeness [%]	94.2	96.2	91.2
Redundancy	4.01	4.01	4.02

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICRODIALYSIS	7	278	50 MM AMMONIUM N-[TRIS(HYDROXYMETHYL) METHYL]-2-AMINOETHANE SULFONATE, PH 6.7 (AT 25 C), 0.25 MM EDTA, 10 MG/ML PROTEIN, 1 MM NAD+, 100 MM 2,2,2-TRIFLUOROETHANOL, 12 TO 25 % 2-METHYL-2,4-PENTANEDIOL