. Author manuscript; available in PMC: 2013 May 15.

Published in final edited form as: Biochemistry. 2012 May 1;51(19):4035–4048. doi: 10.1021/bi300378n

Table 1.

X-ray Data and Refinement Statistics for Horse Liver Alcohol Dehydrogenase Complexed with NAD⁺ and Fluoroalcohols

	2,3,4,5,6-pentafluoro-benzyl alcohol	2,2,2-trifluoroethanol
PDB entry name	4DWV	4DXH
space group	P₁	P₁
homodimeric molecules per unit cell	1	1
cell dimensions, Å	44.29, 51.44, 92.49	44.25, 51.16, 92.53
cell angles, deg	91.72, 103.1, 110.1	91.91, 103.0, 109.9
resolution range, Å	20.0–1.14	20–1.12
measured reflections: total, unique	1203625, 253394	1073887, 267668
completeness, % (outer shell)	93.7 (84.5)	94.2 (91.4)
R_meas, % (outer shell)^a	6.5 (30.8)	5.4 (42.2)
mean <I>/σ<I> (outer shell)	12.9 (3.2)	9.7 (2.1)
R_value, R_free, test %^b	12.4, 14.4, 1.0	12.7, 14.7, 0.5
Mean B-value, Wilson, REFMAC, Å²	11.4, 14.9	9.6, 13.3
rsmd for bond distances, Å^c	0.013	0.011
rmsd for bond angles, deg^c	1.67	1.64
estimated errors in coordinates, Å	0.020	0.019
number of atoms fitted	6996	6973

R_meas = R_rim, redundancy-independent merging.²⁴

R_value = (Σ|F_o − kF_c|)/Σ|F_o|, where k is a scale factor. R_free was calculated with the indicated percentage of reflections not used in the refinement.⁸⁸

Deviations from ideal geometry.