Table 1.
Data Statistics for NatD Crystal Structures
| Selenomethionine SpNatD | hNatD/acetyl-CoA | hNatD/CoA/H4-H2A Peptide | |
|---|---|---|---|
| PDB ID | 4AU3 | 4U9V | 4U9W |
| Crystal Parameters | |||
| Space group | C2 | C2 | P21 |
| Cell dimensions | |||
| a, b, c, (Å) | 114.701, 42.629, 85.417 | 88.256, 44.064, 50.356 | 52.901, 93.288, 100.329 |
| α, β, γ (°) | 90.00, 98.68, 90.00 | 90.00, 95.44, 90.00 | 90.00, 96.69, 90.00 |
| Data Collectiona | |||
| Resolution (Å) | 50–1.85 (1.92–1.85) | 50–1.78 (1.84–1.78) | 50–2.50 (2.59–2.50) |
| Unique reflections | 34807 | 18519 | 33496 |
| Rmerge | 0.067 (0.595) | 0.074 (0.471) | 0.102 (0.552) |
| I/σI | 32.6 (6.1) | 22.6 (1.7) | 12.3 (2.3) |
| Completeness (%) | 99.4 (98.7) | 98.5 (87.5) | 98.8 (97.6) |
| Redundancy | 17.4 (16.7) | 8.1 (4.2) | 3.8 (3.7) |
| Refinement | |||
| Rwork/Rfree (%) | 17.9/23.8 | 16.9/20.6 | 17.5/22.3 |
| No. of atoms | |||
| Protein | 3132 | 1582 | 6348 |
| Acetyl-CoA/CoA | 96 | 51 | 192 |
| Peptide | N/A | N/A | 125 |
| Solvent | 234 | 166 | 457 |
| B factors (Å2) | |||
| Protein | 64.63 | 23.99 | 26.61 |
| Acetyl-CoA/CoA | 62.97 | 21.59 | 24.92 |
| Peptide | N/A | N/A | 25.85 |
| Solvent | 77.18 | 32.57 | 27.23 |
| Root-mean-square deviation | |||
| Bond lengths (Å) | 0.007 | 0.009 | 0.010 |
| Bond | 1.078 | 1.126 | 1.206 |
| angles (°) | |||
| Ramachandran statistics (%) | |||
| Favored | 100 | 97.44 | 98.72 |
| Allowed | 0 | 2.56 | 1.15 |
| Outlier | 0 | 0 | 0.13 |
a
Values in parentheses are for the highest resolution shell.