7UEC

Horse liver alcohol dehydrogenase with NAD and pentafluorobenzyl alcohol at 50 K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	50
Detector technology	CCD
Collection date	2009-06-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9184
Spacegroup name	P 1
Unit cell lengths	44.410, 51.220, 92.420
Unit cell angles	91.72, 103.11, 110.22

Refinement procedure

Resolution	19.400 - 1.200
R-factor	0.1247
Rwork	0.124
R-free	0.16090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7udr
RMSD bond length	0.016
RMSD bond angle	2.049
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]	19.400	19.400	1.240
High resolution limit [Å]	1.200	2.580	1.200
Rmerge	0.044	0.025	0.388
Rmeas	0.051	0.029	0.448
Total number of observations	852668	93034	81227
Number of reflections	216091	22460	20507
<I/σ(I)>	10.7	35	2
Completeness [%]	93.5	97.2	88.8
Redundancy	3.92	4.1	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