6OA7

Horse liver L57F alcohol dehydrogenase E complexed with NAD and trifluoroethanol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2007-06-16
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0332
Spacegroup name	P 1
Unit cell lengths	44.410, 51.450, 92.550
Unit cell angles	91.90, 103.07, 110.22

Refinement procedure

Resolution	19.430 - 1.100
R-factor	0.1135
Rwork	0.113
R-free	0.13080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6o91
RMSD bond length	0.013
RMSD bond angle	1.870
Data reduction software	d*TREK
Data scaling software	d*TREK (9.9.9.8L)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.430	19.430	1.140
High resolution limit [Å]	1.100	2.370	1.100
Rmerge	0.055	0.040	0.171
Rmeas	0.060	0.045	0.202
Total number of observations	1440609	169965	59831
Number of reflections	267237	27116	17233
<I/σ(I)>	17.2	38.1	5.2
Completeness [%]	88.5	89.8	57
Redundancy	5.35	6.07	3.47

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, PH 7.0