7UDD

Horse liver alcohol dehydrogenase complexed with NAD+ and 2,2,2-trifluoroethanol at 150 K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	150
Detector technology	CCD
Collection date	2009-06-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9184
Spacegroup name	P 1
Unit cell lengths	44.250, 51.140, 92.700
Unit cell angles	91.92, 103.06, 109.64

Refinement procedure

Resolution	19.960 - 1.100
R-factor	0.1345
Rwork	0.134
R-free	0.16030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ua6
RMSD bond length	0.015
RMSD bond angle	1.979
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]	19.960	19.950	1.140
High resolution limit [Å]	1.100	2.370	1.100
Rmerge	0.055	0.033	0.556
Rmeas	0.064	0.038	0.641
Rpim			0.321
Number of reflections	283364	28815	27478
<I/σ(I)>	8.2	28.4	1.1
Completeness [%]	94.3	95.8	91.3
Redundancy	4.01	4	4.01

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