5KJC

V222I horse liver alcohol dehydrogenase complexed with NAD+ and pentafluorobenzyl alcohol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2008-12-03
Detector	NOIR-1
Wavelength(s)	0.827
Spacegroup name	P 1
Unit cell lengths	44.230, 51.250, 92.550
Unit cell angles	92.02, 103.01, 109.88

Refinement procedure

Resolution	20.000 - 1.200
R-factor	0.12877
Rwork	0.129
R-free	0.16809
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dwv
RMSD bond length	0.016
RMSD bond angle	1.928
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.240
High resolution limit [Å]	1.200	1.200
Rmerge	0.076	0.540
Number of reflections	216331
<I/σ(I)>	11.9	2.3
Completeness [%]	93.6	72
Redundancy	6.88	6.3

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 35 % 2-METHYL-2,4-PENTANEDIOL