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. 2018 Oct 12;13(10):e0205584. doi: 10.1371/journal.pone.0205584

Table 1. Data collection and refinement statistics.

Sequence 5’-TGAGGGTGGGTAGGGTGGGTAA-3’
Data Collection
    Space group P 21 21 2
    Unit cell dimensions (a, b, c) (Å) α, β, γ (°) 65.7 69.8 33.0 90 90 90
    Wavelength (Å) 0.9793
    Resolution (Å)* 34.91–2.35 (2.43–2.35)
    Total reflections* 85280 (8398)
    Unique reflections* 6774 (652)
    Multiplicity* 12.6 (12.9)
    Completeness (%)* 99.4% (99.7%)
    I/σ* 33.9 (4.4)
    Wilson B-factor (Å2) 58.8
    Rmeas* 0.042 (0.605)
    CC1/2* 1.000 (0.966)
Refinement
    Resolution (Å)* 34.91–2.35 (2.53–2.35)
    Rwork§* 0.220 (0.319)
    Rfree§* 0.245 (0.322)
    Macromolecules 2
    DNA Residues 44
    Total Atoms 956
    Potassium ions 6
    Waters 16
    Average Overall B-factor (Å2) 80.2
    Average B-factor DNA Residues (Å2) 80.7
    Average B-factor Potassium Ions (Å2) 53.1
    Average B-factor Waters (Å2) 59.7
    RMS (bonds) (Å) 0.009
    RMS (angles) (°) 1.08
    TLS groups 2
PDB ID 6AU4

*Statistics in parentheticals are for the high-resolution shell

Rmeas=hklnn1i=1n|Ii(hkl)I¯(hkl)|hkli=1nIi(hkl), where Ii(hkl) is the ith observation of the intensity of the reflection hkl and n is the multiplicity.

§ Rwork=hkl||Fobs||Fcalc||hkl|Fobs|, where Fobs and Fcalc are the observed and calculated structure-factor amplitudes for each reflection hkl. Rfree was calculated with 10% of the diffraction data that were selected randomly and excluded from refinement.

CC1/2 is the intra-dataset Pearson correlation coefficient (CC) calculated by randomly assigning the experimental reflection data to two half-datasets (x, y). CC=i=1n(xix¯)(yiy¯)i=1n(xix¯)2i=1n(yiy¯)2