5KJE

F322L 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	2011-04-07
Detector	NOIR-1
Wavelength(s)	0.8865
Spacegroup name	P 1
Unit cell lengths	44.370, 51.280, 92.500
Unit cell angles	92.02, 102.94, 110.01

Refinement procedure

Resolution	20.000 - 1.260
R-factor	0.124
Rwork	0.124
R-free	0.14416
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dwv
RMSD bond length	0.015
RMSD bond angle	1.872
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	1.310
High resolution limit [Å]	1.260	1.260
Rmerge	0.077	0.366
Number of reflections	166162
<I/σ(I)>	9.4	2.4
Completeness [%]	82.8	51.8
Redundancy	3.34	3.11

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