TABLE 2.
Crystallography data collection and refinement statistics
| N-LSC | N-ILRC | |
|---|---|---|
| PDB code | 5KN8 | 5KN9 |
| Data collection statistics | ||
| Resolution range (Å)b | 81.31–1.81 (1.85–1.81) | 97.86–1.93 (1.85–1.81) |
| Space group | P21 | P21 |
| Unit cell | ||
| a (Å) | 49.2 | 49.9 |
| b (Å) | 38.6 | 38.8 |
| c (Å) | 83.8 | 83.0 |
| α (°) | 90 | 90 |
| β (°) | 104 | 106 |
| γ (°) | 90 | 90 |
| Total reflectionsa | 102,066 (5851) | 84,628 (5745) |
| Unique reflectionsa | 28,148 (1646) | 23,193 (1552) |
| Completeness (%)a | 99.7 (99.9) | 99.5 (99.9) |
| Multiplicitya | 3.6 (3.6) | 3.6 (3.7) |
| Mean I/σ(I) a | 11.6 (1.3) | 10.9 (1.6) |
| Rmergea,b | 0.112 (1.044) | 0.110 (0.923) |
| CC½ | 0.996 (0.567) | 0.996 (0.567) |
| Refinement statistics | ||
| Rwork (%)a,b | 16.65 (27.13) | 16.87 (22.98) |
| Rfree (%)a,b | 21.96 (29.42) | 22.87 (30.53) |
| Number of non-hydrogen atoms | 2430 | 2395 |
| Macromolecules | 2239 | 2220 |
| Ligands | 9 | 10 |
| Water | 182 | 165 |
| Protein residues | 243 | 243 |
| RMSD from ideality | ||
| Bond length (Å) | 0.009 | 0.08 |
| Bond angles (°) | 1.474 | 1.316 |
| Ramachandran plot (%)c | ||
| Favored | 99.6 | 98.2 |
| Allowed | 0.4 | 1.8 |
| Outliers | 0 | 0 |
| Average B-factor | 30.30 | 34.80 |
| Macromolecules | 29.60 | 34.60 |
| Ligands | 20.00 | 25.40 |
| Solvent | 39.20 | 37.70 |
a The values in parentheses refer to the highest resolution shell.
b Rmerge = Σ|I − 〈I〉 |/Σ <I>, where I is the observed intensity. Rwork = Σ|Fo − Fc|/Σ|Fo|, where Fo and Fc are the observed and calculated structure factor amplitudes, respectively. Rfree was calculated based on 5% data randomly selected and omitted throughout structure refinement (42).
c The values were calculated using MolProbity (43).