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. 2021 Dec 31;16(12):e0257972. doi: 10.1371/journal.pone.0257972

Table 2. Data collection and refinement statistics.

Data collection
Space Group P1
Cell dimensions
    a, b, c (Å) 38.985 45.014 80.89
    α, β, γ, (°) 93.60, 102.16, 97.34
Resolution (Å) 30.93–1.78 (1.84–1.78)
Rmerge (%) 0.077 (0.50)
I / σI 28.9 (2.75)
Completeness (%) 94.63 (92.97)
Redundancy 7.1 (6.8)
Refinement
No. reflections 48157 (4735)
Rwork / Rfree (%) 0.169/0.204
No. atoms
    Protein 4100
    Water 481
Average B-factor 32.23
    Protein 31.32
    Water 40.06
R.m.s. deviations
    Bond lengths (Å) 0.016
    Bond angles (°) 1.35
Ramachandran plot statistics (%)
    Most favoured 97.52
    Allowed 2.48
    Disallowed 0.0

*Values in parentheses are for highest-resolution shell.

Values in parentheses are for the highest resolution shell. Rmerge = ΣhΣi|Ih,i-Ih|/ΣhΣiIh,i, where Ih is the mean intensity of the i observations of symmetry related reflections of h. R = Σ|Fobs-Fcalc|/ΣFobs, where Fcalc is the calculated protein structure factor from the atomic model (Rfree was calculated with 5% of the reflections selected randomly).