5KCP

horse liver S48T 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	44.440, 51.590, 92.560
Unit cell angles	91.87, 103.06, 110.33

Refinement procedure

Resolution	19.400 - 1.100
R-factor	0.11784
Rwork	0.118
R-free	0.13805
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dwv
RMSD bond length	0.012
RMSD bond angle	1.726
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0151)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.400	1.140
High resolution limit [Å]	1.100	1.100
Rmerge	0.061	0.185
Number of reflections	270420
<I/σ(I)>	15.5	5.1
Completeness [%]	89.3	56.7
Redundancy	5.52	3.5

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