6O91

Horse liver L57F alcohol dehydrogenase complexed with NAD and pentafluorobenzyl alcohol

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	44.500, 51.520, 92.540
Unit cell angles	91.80, 103.07, 110.42

Refinement procedure

Resolution	19.900 - 1.100
R-factor	0.1184
Rwork	0.118
R-free	0.13240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dwv
RMSD bond length	0.012
RMSD bond angle	1.836
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]	19.890	19.890	1.130
High resolution limit [Å]	1.090	2.350	1.090
Rmerge	0.103	0.094	0.242
Rmeas	0.113	0.103	0.285
Total number of observations	1521595	219497	54729
Number of reflections	273671	30470	15612
<I/σ(I)>	10	20	3.4
Completeness [%]	88.0	98	50.2
Redundancy	5.52	6.97	3.51

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+, 10 MM 2,3,4,5,6-PENTAFLUOROBENZYL ALCOHOL, 12 TO 25 % 2-METHYL-2,4-PENTANEDIOL