7UCA

Horse liver alcohol dehydrogenase with NAD and trifluoroethanol at 65 K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	65
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, 51.120, 92.460
Unit cell angles	91.89, 103.04, 109.82

Refinement procedure

Resolution	19.540 - 1.100
R-factor	0.1262
Rwork	0.126
R-free	0.14570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ua6
RMSD bond length	0.013
RMSD bond angle	1.910
Data scaling software	d*TREK (9.9.9.8L)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.540	1.140
High resolution limit [Å]	1.100	1.100
Rpim	0.032	0.254
Number of reflections	277772	97238
<I/σ(I)>	9.5
Completeness [%]	93.8	90.9
Redundancy	3.78

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