Table 2. Data collection and refinement statistics.
| NgSAT | NgSAT + l-Ser | |
|---|---|---|
| Data collection a | ||
| Wavelength (Å) | 0.9537 | 0.9537 |
| Resolution range (Å) | 43.11–2.01 (2.08–2.01) | 43.88–2.80 (2.8–2.95) |
| Space group | P21 | C2 |
| Unit cell parameters a, b, c (Å) | 77.90, 93.87, 102.02, | 102.86, 94.59, 79.25 |
| α, β, γ (°) | 90.00, 91.29, 90.00 | 90.00, 92.18, 90.00 |
| No. of molecules in asymmetric unit | 6 | 3 |
| Total reflections | 689 150 (70 393) | 130 367 (19 576) |
| Unique reflections | 97 700 (9715) | 18 772 (2723) |
| Multiplicity | 7.1 (7.2) | 6.9 (7.2) |
| Completeness (%) | 99.6 (100.0) | 99.9 (100.0) |
| Mean I/σ(I) | 18.5 (3.4) | 9.1(2.2) |
| R merge b | 0.05574 (0.4889) | 0.149 (0.915) |
| Refinement | ||
| Reflections used in refinement | 97 327 (9715) | 130 367 (19 576) |
| Reflections used for Rfree | 4749 (424) | 18 772 (2723) |
| R work | 0.1830 (0.2178) | 0.2346 (0.2892) |
| R free | 0.2219 (0.2745) | 0.2673 (0.3240) |
| No. protein atoms | 11 158 | 5001 |
| No. solvent atoms | 538 | 39 |
| No. ligand atoms | ||
| l-malate | 54 | — |
| Sodium | 6 | — |
| l-serine | — | 14 |
| Protein residues | 1534 | 726 |
| r.m.s.d bonds (Å) | 0.007 | 0.002 |
| r.m.s.d angles (°) | 0.84 | 0.59 |
| Ramachandran favored (%) | 97.7 | 95.61 |
| Ramachandran allowed (%) | 2.3 | 4.39 |
| Ramachandran outliers (%) | 0 | 0 |
| Average B (Å2) | 38.9 | 54.19 |
| Macromolecules | 38.8 | 54.20 |
| Ligands | 37.0 | 58.56 |
| Solvent | 40.3 | 50.78 |
| Clashscore | 2.3 | 2.25 |
| No. of TLS groups | 1 | 4 |
| PDB entry | 6WYE | 7RA4 |
a
Statistics for highest resolution shell are shown in parentheses;
b
.