7UDR

Horse liver alcohol dehydrogenase with NAD and pentafluorobenzyl alcohol at 25 K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	25
Detector technology	CCD
Collection date	2009-06-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9184
Spacegroup name	P 1
Unit cell lengths	44.420, 51.210, 92.410
Unit cell angles	91.72, 103.12, 110.22

Refinement procedure

Resolution	19.810 - 1.200
R-factor	0.1244
Rwork	0.124
R-free	0.15900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dwv
RMSD bond length	0.016
RMSD bond angle	2.077
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]	19.810	19.800	1.240
High resolution limit [Å]	1.200	2.580	1.200
Rmerge	0.046	0.027	0.407
Rmeas	0.053	0.031	0.469
Rpim	0.027
Total number of observations		93144	81103
Number of reflections	216038	22460	20517
<I/σ(I)>	10.7	35.2	2.1
Completeness [%]	93.5	97.2	88.9
Redundancy	3.91	4.09	3.9

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