7UC9

Horse liver alcohol dehydrogenase with NAD and trifluoroethanol at 45 K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	45
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	91.90, 103.03, 109.80

Refinement procedure

Resolution	19.940 - 1.100
R-factor	0.1263
Rwork	0.126
R-free	0.15200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7au6
RMSD bond length	0.013
RMSD bond angle	1.931
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	19.940	1.140
High resolution limit [Å]	1.100	2.360	1.100
Rmerge	0.050	0.031	0.409
Rmeas	0.059	0.036	0.476
Number of reflections	281686	28746	26095
<I/σ(I)>	9.8	32.2	2.2
Completeness [%]	93.6	95.5	86.6
Redundancy	3.78	3.75	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