7UEF

Horse liver alcohol dehydrogenase with NAD and pentafluorobenzyl alcohol at 85 K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	85
Detector technology	CCD
Collection date	2009-06-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9184
Spacegroup name	P 1
Unit cell lengths	44.280, 51.270, 92.500
Unit cell angles	91.81, 103.05, 110.05

Refinement procedure

Resolution	19.980 - 1.200
R-factor	0.1236
Rwork	0.123
R-free	0.14750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7udr
RMSD bond length	0.015
RMSD bond angle	2.010
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]	19.980	19.970	1.240
High resolution limit [Å]	1.200	2.580	1.200
Rmerge	0.040	0.024	0.301
Rmeas	0.055	0.033	0.417
Total number of observations		46311	44064
Number of reflections	218760	22093	21331
<I/σ(I)>	8.9	28.9	2
Completeness [%]	94.6	95.6	92.4
Redundancy	2.04	2.06	2.05

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