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. 2024 Aug 2;128(32):7822–7832. doi: 10.1021/acs.jpcb.4c02662

Table 1. Data Collection and Refinement Statistics.

  SBD1-Asn SBD1(E184D)-Gln SBD1-Arg
PDB ID 6FXG 8B5D 8B5E
wavelength 0.916 0.916 0.916
resolution range 44.2–1.7 (1.8–1.7) 47.77–2.0 (2.07–2.0) 38.66–1.6 (1.66–1.6)
space group P21 P21 P1
abc (Å) 41.87, 74.27, 110.24 42.61, 91.50, 57.91 34.67, 53.08, 54.08
α, β, γ (deg) 90.00, 90.55, 90.00 90.00, 107.81, 90.00 92.40, 92.37, 94.11
unique reflections 135138 27548 49268
completeness (%) 97.6 (95.6) 96.27 (96.63) 97.20 (95.88)
mean I/sigma (I) 15.2 (2.1) 8.8 (2.0) 12.1 (2.4)
R-meas 4.0 (10.1) 5.2 (25.8) 5.1 (22.5)
R-work (%) 13.6 19.88 14.69
R-free (%) 17.0 26.46 21.81
protein atoms 10455 3449 3589
ligand atoms 45 43 124
solvent atoms 952 215 266
RMS (bonds) (Å) 0.009 0.009 0.010
RMS (angles) (deg) 0.981 1.14 1.56
Ramachandran favored (%) 98.36 96.61 97.53
Ramachandran allowed (%) 1.64 3.16 2.02
Ramachandran outliers (%) 0 0.23 0.45
rotamer outliers (%) 0 0.83 2.62
clashscore 2.0 3.60 5.37
average B-factor 23 40.40 26.89
macromolecules 25.1 40.09 25.73
ligands 13 56.31 51.01
solvent 30.1 42.22 37.74