7UEJ

horse liver alcohol dehydrogenase with NAD and pentafluorobenzyl alcohol at 150 K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	150
Detector technology	CCD
Collection date	2009-06-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9184
Spacegroup name	P 1
Unit cell lengths	44.380, 51.330, 92.630
Unit cell angles	91.86, 103.05, 110.14

Refinement procedure

Resolution	19.620 - 1.200
R-factor	0.1287
Rwork	0.129
R-free	0.15350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7udr
RMSD bond length	0.017
RMSD bond angle	2.044
Data reduction software	d*TREK
Data scaling software	d*TREK (9.9.9.8L)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.620	19.610	1.240
High resolution limit [Å]	1.200	2.580	1.200
Rmerge	0.057	0.035	0.568
Rmeas	0.066	0.041	0.654
Total number of observations		92905	88013
Number of reflections	220796	22532	21421
<I/σ(I)>	7.9	26	1
Completeness [%]	95.1	97	92.5
Redundancy	4.05	4.07	4.09

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