7UHW

Horse liver alcohol dehydrogenase G173A, complexed with NAD+ and 2,3,4,5,6-pentafluorobenzyl alcohol at 120 K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	120
Detector technology	CCD
Collection date	2009-06-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9184
Spacegroup name	P 1
Unit cell lengths	44.370, 51.550, 92.570
Unit cell angles	91.80, 103.02, 110.19

Refinement procedure

Resolution	19.920 - 1.300
R-factor	0.1294
Rwork	0.129
R-free	0.16460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7uhv
RMSD bond length	0.017
RMSD bond angle	2.157
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]	19.920	19.910	1.350
High resolution limit [Å]	1.300	2.800	1.300
Rmerge	0.051	0.031	0.386
Rmeas	0.059	0.036	0.446
Rpim	0.029
Total number of observations		74742	69170
Number of reflections	175624	17929	17211
<I/σ(I)>	10	31.4	1.7
Completeness [%]	95.9	97.8	93.5
Redundancy	4.01	4.13	3.97

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