Parameter | Value(s) for MARV VP35 residues 60–135 | |
---|---|---|

Data collection statistics | ||

Space group | I121 | P4_{2}22 |

Unit cell dimensions | ||

a, b, c (Å) | 75.69, 35.00, 105.24 | 46.49, 46.49, 310.93 |

α, β, γ (°) | 90, 105.28, 90 | 90, 90, 90 |

Refinement statistics | ||

Resolution range (Å) | 53.02–2.01 (2.12–2.01) | 46.49–2.19 (2.31–2.19) |

Ellipsoidal^{a} resolution (Å) (direction)^{b} | 2.06 (0.98 a* − 0.22 c*) | 3.42 (a*) |

2.82 (0.93 b* − 0.38 c*) | 3.42 (b*) | |

2.88 (−0.08 a* + 0.05 b* + c*) | 2.22 (c*) | |

Total no. of reflections (ellipsoidal^{a})^{c} | 17,030 (139) | 76,521 (108) |

No. of unique reflections (ellipsoidal^{a})^{c} | 7,658 (65) | 6,946 (36) |

Avg multiplicity^{c} | 2.2 (2.1) | 11.0 (3.0) |

% Completeness^{c} | 85.0 (47.1) | 85.4 (52.9) |

% Completeness (ellipsoidal^{a})^{c}^{,}^{d} | 42.1 (2.4) | 34.7 (1.0) |

I/σ〈I〉 (ellipsoidal^{a})^{c} | 8.3 (1.0) | 12.1 (0.9) |

R_{meas}^{c}^{,}^{e} | 0.18 (1.28) | 0.51 (0.78) |

R_{pim}^{c}^{,}^{f} | 0.11 (0.78) | 0.15 (0.42) |

CC_{½}^{g} | 0.98 (0.12) | 0.99 (0.37) |

Wilson B factor | 41.6 | 46.9 |

Refinement statistics | ||

Resolution (Å) | 53.02–2.01 (2.25–2.01) | 42.42–2.19 (2.45–2.19) |

No. of reflections used | 7,657 (207) | 6,945 (200) |

R_{work}^{h} | 0.24 (0.24) | 0.31 (0.33) |

R_{free}^{i} | 0.27 (0.24) | 0.34 (0.36) |

No. of atoms | ||

Protein | 1,417 | 1,662 |

Water | 26 | 14 |

Mean B factor (Å^{2}) | ||

All protein residues | 45.8 | 66.4 |

Protein residues 59–93 | 39.0 | 37.9 |

Protein residues 94–128 | 55.6 | 95.1 |

Water molecules | 39.7 | 18.2 |

RMSD | ||

Bond length (Å) | 0.009 | 0.009 |

Bond angle (°) | 0.99 | 1.06 |

Ramachandran plot (%) | ||

Favored regions | 98.2 | 98.5 |

Allowed regions | 1.8 | 1.5 |

Outliers | 0.0 | 0.0 |

MolProbity score | 0.76 | 0.64 |

↵a These statistics are for data that were truncated by STARANISO to remove poorly measured reflections affected by anisotropy.

↵b The resolution limits for three directions in reciprocal space are indicated here. To accomplish this, STARANISO computed an ellipsoid postfitted by least squares to the cutoff surface, removing points where the fit was poor. Note that the cutoff surface is unlikely to be perfectly ellipsoidal, so this is only an estimate.

↵c Values in parentheses are for the highest-resolution shell. Note that data collection and refinement statistics have different highest-resolution shells.

↵d The anisotropic completeness was obtained by least squares fitting an ellipsoid to the reciprocal lattice points at the cutoff surface defined by a local mean

*I*/σ〈*I*〉 threshold of 1.2, rejecting outliers in the fit due to spurious deviations (including any cusp), and calculating the fraction of observed data lying inside the ellipsoid so defined. Note that the cutoff surface is unlikely to be perfectly ellipsoidal, so this is only an estimate.↵e

*R*_{meas}= Σ{_{hkl}*N*(*hkl*)/[*N*(*hkl*) − 1]}^{1/2}× Σ|_{i}*I*(_{i}*hkl*) − 〈*I*(*hkl*)〉|/ΣΣ_{hkl}(_{i}I_{i}*hkl*).↵f

*R*_{pim}= Σ{1/[_{hkl}*N*(*hkl*) − 1]}^{1/2}× Σ|_{i}*I*(_{i}*hkl*) − 〈*I*(*hkl*)〉|/ΣΣ_{hkl}(_{i}I_{i}*hkl*).↵g CC

_{1/2}= Σ(*x*− 〈*x*〉)(*y*− 〈*x*〉)/[Σ(*x*− 〈*x*〉)^{2}Σ(*y*− 〈*y*〉)^{2}]^{1/2}.↵h

*R*_{work}= (Σ||_{hkl}*F*_{obs}| −*k*|*F*_{calc}||)/(Σ|_{hkl}*F*_{obs}|).↵i

*R*is the same as_{free}*R*_{work}with 5% of reflections chosen at random and omitted from refinement.