Table 1 Data collection and refinement statistics
USP30ch3~Ub-PA (PDB 9F6G) | USP30ch3 + NK036 (PDB 9F19) | |
|---|---|---|
Data collection | ||
Beamline | ESRF ID30A-3 | ESRF ID30A-3 |
Wavelength (Å) | 0.9677 | 0.9677 |
Space group | P212121 | P21221 |
Cell dimensions | ||
a, b, c (Å) | 46.64, 50.71, 156.56 | 55.83, 73.84, 201.05 |
α, β, γ (°) | 90, 90, 90 | 90, 90, 90 |
Anisotropy correction | No | Yes |
Observed reflections | 362,140 | 214,419 |
Unique reflections | 58,606 | 15,438 |
Resolution (Å) | 46.64–1.50 (1.53–1.50) | 59.52–2.75 (3.23–2.75) |
Ellipsoidal resolution limits (Å) [direction] | – | 2.89 [a*] 3.53 [b*] 2.75 [c*] |
Rmerge | 0.073 (1.240) | 0.166 (1.536) |
Rmeas | 0.080 (1.350) | 0.173 (1.595) |
I/σ(I) | 10.7 (1.4) | 9.6 (1.9) |
CC1/2 | 0.998 (0.426) | 0.998 (0.730) |
Spherical completeness (%) | 97.1 (96.8) | 68.7 (26.2) |
Ellipsoidal completeness (%) | – | 91.9 (69.0) |
Redundancy | 6.2 (6.4) | 13.9 (13.9) |
Wilson B (Å2) [direction] | 18 | 82 [a*] 161 [b*] 71 [c*] |
Refinement | ||
Copies (a.s.u.) | 1 | 2 |
Resolution (Å) | 1.50 | 2.75 |
Number of reflections | 58,467 | 15,431 |
Rwork/Rfree (%) | 18.3/21.1 | 21.8/26.6 |
Number of atoms (non-hydrogen) | 3,126 | 3,932 |
Protein | 2,767 | 3,791 |
Ligand | 4 | 72 |
Water | 355 | 69 |
B factors (Å2) | 29.0 | 79.2 |
Protein (Å2) | 27.6 | 79.6 |
Ligand (Å2) | 22.4 | 68.8 |
Water (Å2) | 40.0 | 66.8 |
RMSD | ||
Bond lengths (Å) | 0.014 | 0.008 |
Bond angles (°) | 1.33 | 1.05 |
Ramachandran (favored/allowed/outlier) (%) | 99.4/0.6/0.0 | 97.2/2.8/0.0 |
Clashscore | 1 | 3 |
Rotamer outliers (%) | 0.7 | 1.8 |
