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. 2019 Oct 16;294(52):20246–20258. doi: 10.1074/jbc.RA119.009437

Table 1.

Data reduction and refinement statistics of HLA-DR1–5T4111–130

HLA-DR1–5T4111–130
Dataset statistics
    Space group P 1 21 1
    Unit cell parameters a = 56.96, b = 121.29, c = 68.96
α = 90.0°, β = 107.3°, γ = 90.0°
    Radiation source DLS I02a
    Wavelength 0.9795 Å
    Resolution range 60.65–1.95 (2.00–1.95) Å
    CC-half 0.995 (0.589)b
    Total reflections 239,331 (17,960)
    Unique reflections 64,792 (4,807)
    Completeness 99.6 (99.8) %
    Multiplicity 3.7
    I 8.3 (1.3)
    Rmerge (%) 10.0 (91.3)
    Wilson B-factor (A2) 31.2
Refinement statistics
    Phase determination Molecular replacement (PHASER)
    No. of reflections used 64,762
    No. of reflections in Rfree set 3,165
    Rcryst (%) 19.31
    Rfree (%) 24.11
    Asymmetric unit (ASU) parameters
        Number of copies in ASU 2
        Number of non-H atoms 6,784
    Deviation from ideal geometry (RMSD)
        Bond lengths 0.0191
        Bond angles 1.8659
        Chiral volume 0.1086
    Ramachandran statistics (MolProbity)
        Most favored 756 (98.1%)
        Allowed 15 (1.9%)
        Outliers 0 (0.0%)
    MolProbity clash score 2.42
    MolProbity score 1.48

a DLS, Diamond Light Source.

b Values in parentheses represent statistical value for data in the outermost resolution shell.