4NG5

V203A horse liver alcohol dehydrogenase E complexed with NAD+ and 2,3,4,5,6-pentafluorobenzyl alcohol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
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	44.520, 51.560, 92.550
Unit cell angles	91.80, 103.05, 110.30

Refinement procedure

Resolution	17.910 - 1.100
R-factor	0.11985
Rwork	0.120
R-free	0.13655
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dwv
RMSD bond length	0.013
RMSD bond angle	1.792
Data reduction software	d*TREK
Data scaling software	d*TREK
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.140
High resolution limit [Å]	1.100	1.100
Rmerge	0.068	0.249
<I/σ(I)>	15.5	3.8
Completeness [%]	86.2	54.2
Redundancy	5.25	3.44

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICRODIALYSIS	7	278	50 mM ammonium N-[tris(hydrozymethyl)methyl]-2-aminoethanesulfonate and 0.5 mM EDTA, pH 6.7 (at 25 deg C), 10 mg/ml protein, 1 mM NAD+, 10 mM 2,3,4,5,6-pentafluorobenzyl alcohol, 13-25 % 2-methyl-2,4-pentanediol, MICRODIALYSIS, temperature 278K