7UEI

Horse liver alcohol dehydrogenase with NAD and pentafluorobenzyl alcohol at 100 K, 1.2 A, crystal 16

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2009-06-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9184
Spacegroup name	P 1
Unit cell lengths	44.310, 51.270, 92.520
Unit cell angles	91.90, 103.01, 110.12

Refinement procedure

Resolution	20.000 - 1.200
R-factor	0.127
Rwork	0.127
R-free	0.15040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7udr
RMSD bond length	0.016
RMSD bond angle	2.041
Data reduction software	d*TREK
Data scaling software	d*TREK (9.9.9.8L)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.240
High resolution limit [Å]	1.200	2.580	1.200
Rmerge	0.052	0.030	0.522
Rmeas	0.060	0.035	0.601
Rpim	0.030		0.298
Number of reflections	219960	22450	21367
<I/σ(I)>	8.8	29.1	1
Completeness [%]	95.1	97.1	92.5
Redundancy	4.05	4.06	4.07

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