7UHX

Horse liver alcohol dehydrogenase G173A, complexed with NAD+ and 2,3,4,5,6-pentafluorobenzyl alcohol at 150 K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	150
Detector technology	CCD
Collection date	2009-06-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9184
Spacegroup name	P 1
Unit cell lengths	44.390, 51.560, 92.710
Unit cell angles	91.79, 103.04, 110.10

Refinement procedure

Resolution	19.930 - 1.300
R-factor	0.1309
Rwork	0.130
R-free	0.16630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7uhw
RMSD bond length	0.017
RMSD bond angle	2.138
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]	19.930	19.920	1.350
High resolution limit [Å]	1.300	2.800	1.300
Rmerge	0.055	0.031	0.500
Rmeas	0.063	0.036	0.578
Rpim	0.034
Total number of observations		75150	68839
Number of reflections	176098	17993	17265
<I/σ(I)>	8.8	29.6	1.2
Completeness [%]	95.9	97.9	93.5
Redundancy	4.01	4.13	3.95

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