7UCU

Horse liver alcohol dehydrogenase with NAD and trifluoroethanol at 85K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	85
Detector technology	CCD
Collection date	2009-06-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9184
Spacegroup name	P 1
Unit cell lengths	44.190, 51.140, 92.490
Unit cell angles	91.90, 103.03, 109.83

Refinement procedure

Resolution	19.940 - 1.100
R-factor	0.1241
Rwork	0.124
R-free	0.14180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ua6
RMSD bond length	0.013
RMSD bond angle	1.885
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]	19.940	19.930	1.140
High resolution limit [Å]	1.100	2.370	1.100
Rmerge	0.059	0.038	0.422
Rmeas	0.068	0.044	0.487
Rpim	0.034		0.242
Number of reflections	282364	28823	26861
<I/σ(I)>	9	30.6	2.5
Completeness [%]	94.1	96.1	89.5
Redundancy	4.03	3.96	4.04

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