Table 1.
Data Collection Statistics
| K33 diUb | K33 triUb | TRABID NZF1-K33 diUb | |
|---|---|---|---|
| Data Collection | |||
| Beamline | Diamond I03 | Diamond I24 | Diamond I24 |
| Space group | I 4 | P 21 21 21 | C 2 |
| a, b, c (Å) | 113.08, 113.08, 103.90 | 28.42, 42.48, 50.52 | 98.38, 126.51, 78.09 |
| α, β, γ (°) | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 | 90.00, 103.38, 90.00 |
| Wavelength | 0.9763 | 0.9686 | 0.9686 |
| Resolution (Å) | 45.47–1.85 (1.89–1.85)a | 23.62–1.68 (1.72–1.68) | 38.59–3.40 (3.67–3.40) |
| Rmerge | 4.5 (44.3) | 5.1 (77.6) | 10.9 (56.2) |
| I/σI | 11.9 (2.5) | 19.9 (2.7) | 6.6 (2.0) |
| Completeness (%) | 99.8 (100) | 99.8 (99.5) | 99.9 (100) |
| Redundancy | 3.5 (3.5) | 7.3 (7.7) | 3.4 (3.4) |
| Refinement | |||
| Resolution (Å) | 45.47–1.85 | 23.62–1.68 | 38.59–3.40 |
| No. of reflections | 55,562 | 7,363 | 12,783 |
| Rwork/Rfree | 22.9/27.1 | 19.4/22.5 | 18.0/22.2 |
| No. of Atoms | |||
| Protein | 4,788 | 596 | 4,076 |
| Ligand/ion | 84 | 5 | |
| Water | 128 | 49 | |
| B Factors | |||
| Wilson B | 33.77 | 26.49 | 83.17 |
| Protein | 70.20 | 35.00 | 106.68 |
| Ligand/ion | 67.50 | 83.84 | |
| Water | 45.90 | 43.17 | |
| RMSDs | |||
| Bond lengths (Å) | 0.005 | 0.002 | 0.002 |
| Bond angles (°) | 0.930 | 0.748 | 0.603 |
| Ramachandran statistics (favored /allowed/outliers) | 99.0/1.0/0.0 | 100.0/0.0/0.0 | 98.8/1.2/0.0 |
a
Numbers in brackets are for the highest-resolution bin.