TABLE 1.

Data collection and refinement statistics for BACOVA_00430 (Protein Data Bank code 3ohg)

^a Highest resolution shell.

^b R_meas (redundancy-independent R_merge) = Σ_hkl(n/(n − 1))^1/2 Σ|I_i(hkl) − 〈I(hkl)〉|/Σ_hklΣ_iI_i(hkl) (24), where n is the number of observations of a given reflection.

^c R_p.i.m. (precision-indicating R_merge) = Σ_hkl((1/(n − 1))^1/2 Σ_i|I_i(hkl) − 〈I(hkl)〉|/Σ_hklΣ_iI_i(hkl) (25, 26).

^d R_merge = Σ_hklΣ_i|I_i(hkl) − 〈I(hkl)〉|/Σ_hklΣ_iI_i(hkl).

^e Typically, the number of unique reflections used in refinement is slightly less than the total number that were integrated and scaled. Reflections are excluded due to negative intensities and rounding errors in the resolution limits and cell parameters.

^f R_cryst = Σ‖F_obs| − |F_calc‖/Σ |F_obs|, where F_calc and F_obs are the calculated and observed structure factor amplitudes, respectively.

^g R_free as for R_cryst, but for 5.0% of the total reflections chosen at random and omitted from refinement.

^h This value represents the total B that includes overall TLS refinement and residual B components.

ⁱ ESU, estimated overall coordinate error (23).