Table 1. Crystal data collection and structure refinement statistics.
| Data collection | SeMet TiTagAΔC | SeMet TiTagAΔC-UDP |
|---|---|---|
| PDB Code | 5WB4 | 5WFG |
| Space group | P21 | P21 |
| Cell dimensions | ||
| a, b, c (Å) | 77.0, 107.8, 89.4 | 64.9, 104.2, 90.1 |
| α, β, γ (°) | 90.0, 98.3, 90.0 | 90.0, 108.3, 90.0 |
| Resolution (Å) | 88.51–2.00 (2.05–2.00)b | 85.6–2.9 (3.0–2.9)b |
| Wavelengtha | 0.9791 | |
| Rmerge (%) | 15.3 (61.8) | 7.4 (64.6) |
| I / σI | 7.2 (2.5) | 7.2 (1.0) |
| CC1/2 | 98.9 (84.3) | 99.5 (59.4) |
| Completeness (%) | 98.1 (92.8) | 88.7 (79.1) |
| Redundancy | 4.8 (4.5) | 1.6 (1.6) |
| Wilson B-factor (Å2) | 21.7 | 69.7 |
| Refinement | ||
| Resolution (Å) | 88.51–2.00 | 33.03–2.90 |
| No. reflections | 96634 | 24132 |
| Rwork / Rfree (%)c | 21.9/24.6 | 20.0/24.7 |
| No. atoms | 12043 | 8456 |
| Protein | 11591 | 8216 |
| Ligand/ion | 45 | 216 |
| Water | 407 | 24 |
| B-factors (all atoms) | 25.0 | 81.0 |
| Protein | 24.9 | 80.5 |
| Ligand/ion | 29.4 | 102.9 |
| Water | 25.9 | 43.3 |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.010 | 0.010 |
| Bond angles (°) | 1.04 | 1.14 |
| Ramachandran favored (%) | 89.7 | 90.4 |
| Ramachandran allowed (%) | 9.4 | 8.9 |
| Ramachandran generally allowed (%) | 0.9 | 0.4 |
| Ramachandran outliers (%) | 0.0 | 0.3 |
a Selenium peak.
b Values in parentheses are for highest-resolution shell.
c Rfree calculated using 5% of the data.