7UA6

Horse liver alcohol dehydrogenase with NAD and trifluoroethanol at 25K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	25
Detector technology	CCD
Collection date	2009-06-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9184
Spacegroup name	P 1
Unit cell lengths	44.170, 51.130, 92.450
Unit cell angles	91.88, 103.03, 109.87

Refinement procedure

Resolution	19.930 - 1.100
R-factor	0.122
Rwork	0.122
R-free	0.14030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dxh
RMSD bond length	0.013
RMSD bond angle	1.880
Data reduction software	d*TREK (9.9.9.8L)
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]	19.930	19.930	1.140
High resolution limit [Å]	1.100	2.370	1.100
Rmerge	0.062	0.040	0.405
Rmeas	0.072	0.047	0.467
Rpim	0.027
Number of reflections	281705	28699	27247
<I/σ(I)>	9.1	32.1	2.8
Completeness [%]	94.3	96	91.3
Redundancy	4.06	3.93	4.09

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,