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 |
a, b, c (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 |