Table 2.

Data collection and refinement statistics for T457E/D170S VAO in complex with trifluoromethylphenol

Measurement	Value
Resolution, Å	20–2.75
Observed reflections	69,063
Unique reflections	28,740
Completeness of data, %*	97.3 (95.0)
Multiplicity*	2.4 (2.2)
Intensities I/σ*	7.4 (2.1)
Rsym, %*†	11.0 (37.1)
Cell dimensions, Å	a = b = 131.28, c = 134.36
Rfactor, %	22.5
Rfree, %	28.7
No. of ligand atoms	11 (trifluoromethylphenol)
rmsd for ideal value‡
Bond lengths, Å	0.009
Bond angles, °	2.5
Trigonal atoms, Å	0.019
Planar groups, Å	0.001

^*The values relating to the highest resolution shell (2.90–2.75 Å) are given in brackets. 

^† R_sym = ∑|I_j − 〈I_j〉|/∑〈I_j〉, where I_j is the intensity of an observation of reflection j and 〈I_j〉 is the average intensity for reflection j. 

^‡ The rms deviations (rmsd) were calculated using the program refmac (26).