7UHV

Horse liver alcohol dehydrogenase G173A, complexed with NAD+ and 2,3,4,5,6-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	44.300, 51.480, 92.320
Unit cell angles	91.89, 103.04, 110.16

Refinement procedure

Resolution	19.980 - 1.300
R-factor	0.1301
Rwork	0.130
R-free	0.16690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5kj1
RMSD bond length	0.017
RMSD bond angle	2.146
Data reduction software	d*TREK
Data scaling software	d*TREK (9.9.9.8L)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.980	19.980	1.350
High resolution limit [Å]	1.300	2.800	1.300
Rmerge	0.054	0.030	0.392
Rmeas	0.062	0.034	0.453
Total number of observations	693897	74606	66122
Number of reflections	174292	17868	16976
<I/σ(I)>	9.5	31	1.6
Completeness [%]	95.7	98.1	92.9
Redundancy	3.95	4.13	3.86

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