7UEE

Horse liver alcohol dehydrogenase with NAD and pentafluorobenzyl alcohol at 75 K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	75
Detector technology	CCD
Collection date	2009-06-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9184
Spacegroup name	P 1
Unit cell lengths	44.400, 51.230, 92.430
Unit cell angles	91.72, 103.11, 110.21

Refinement procedure

Resolution	19.820 - 1.200
R-factor	0.1225
Rwork	0.122
R-free	0.14400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7udb
RMSD bond length	0.015
RMSD bond angle	2.021
Data reduction software	d*TREK (9.9.9.8L)
Data scaling software	d*TREK (9.9.9.8L)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.820	1.240
High resolution limit [Å]	1.200	1.200
Rmerge	0.044	0.330
Rmeas	0.051	0.380
Rpim	0.026	0.194
Number of reflections	216677	20619
<I/σ(I)>	11.6
Completeness [%]	93.7	89.2
Redundancy	3.92	3.88

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