Table 1.
Data Collection and Refinement Statistics
| MINDY-1cat (Anomalous) | MINDY-1cat (Native) | MINDY-1cat∼Ub (Complex) | |
|---|---|---|---|
| Data Collection | |||
| Beamline | I02, DLS | ID23-1, ESRF | ID29, ESRF |
| Space group | P4122 | P4122 | P6522 |
| a, b, c (Å) | 100.55, 100.55, 165.64 | 99.67, 99.67, 165.12 | 82.33, 82.33, 332.46 |
| α, β, γ (°) | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 | 90.00, 90.00, 120.00 |
| Wavelength (Å) | 1.0073 | 0.93927 | 0.97623 |
| Resolution (Å) | 63.93–3.39 (3.39–3.30)a | 48.18–3.0 (3.18–3.0) | 48.63–2.65 (2.78–2.65) |
| R-merge | 0.35 (4.31) | 0.065 (0.883) | 0.089 (0.595) |
| I/σ(I) | 9.8 (1.2) | 14.4 (2.1) | 17.1 (3.3) |
| Completeness (%) | 99.7 (99.2) | 99.8 (99.9) | 99.9 (100.0) |
| Multiplicity | 13.8 (13.5) | 5.0 (5.2) | 9.4 (10.0) |
| CC1/2 | 0.996 (0.526) | 0.998 (0.866) | 0.999 (0.925) |
| Refinement | |||
| Resolution (Å) | 48.18–3.0 | 48.63–2.65 | |
| No. of reflections | 17,325 (2,732) | 20,518 (2,621) | |
| Rwork/Rfree | 0.197/0.242 | 0.205/0.231 | |
| No. of Atoms | |||
| Protein | 2,009 | 3,078 | |
| Waters | 0 | 53 | |
| Ligand/ion | 13 | 26 | |
| B Factors (Å2) | |||
| Wilson B | 97.80 | 51.5 | |
| Protein | 120.74 | 71.55 | |
| Ligand/Ion | 130.70 | 78.20 | |
| Water | 50.64 | ||
| RMSDs | |||
| Bond length (Å) | 0.007 | 0.008 | |
| Bond angles (°) | 1.204 | 1.104 | |
| Ramachandran statistics (favored/allowed/outliers) | 95.0/5.0/0.0 | 97.0/3.0/0.0 | |
DLS, Diamond Light Source; ESRF, European Synchrotron Radiation Facility; RMSD, root-mean-square deviation.
a
Values for the highest-resolution shell are shown in parentheses.