Table 1.
X-Ray diffraction data and refinement statistics
| NFS1-ISD11-ACP (NIA)2 | NFS1-ISD11-ACP-ISCU1 (NIAU)2 | NFS1-ISD11-ACP-ISCU1 + Zn2+ (NIAU-Zn)2 | |
|---|---|---|---|
| Wavelength | 0.97857 | 0.97857 | 0.97857 |
| Resolution range | 32.1–2.75 (2.85–2.75) | 46.8–3.15 (3.26–3.15) | 48.85–3.30 (3.52–3.30) |
| Space group | R 3 2 | P 21 21 21 | P 21 21 21 |
| Unit cell (Å) | a = 140.8 b = 140.8 c = 203.3 | a = 98.4 b = 123.3 c = 151.7 | a = 97.5 b = 121.2 c = 151.5 |
| Measured reflect | 222,416 (22,855) | 296,745 (47,168) | 372,306 (58,612) |
| Unique reflections | 20,346 (2020) | 32,513 (3133) | 27,226 (2646) |
| Multiplicity | 10.9 (11.3) | 9.1 (9.3) | 13.7 (13.7) |
| Completeness (%) | 99.59 (99.95) | 99.7 (98.09) | 99.7 (98.4) |
| Mean I/sigma(I) | 20.3 (1.93) | 15.4 (2.98) | 13.7 (2.73) |
| Wilson B-factor | 86.3 | 79.23 | 78.9 |
| R-merge | 0.069 (1.35) | 0.145 (0.95) | 0.235 (1.25) |
| CC1/2 | 0.998 (0.788) | 0.998 (0.905) | 0.997 (0.87) |
| Refinement (# refl) | 20,346 (2020) | 32,498 (3130) | 27,204 (2644) |
| R-work | 0.213 (0.287) | 0.188 (0.294) | 0.196 (0.292) |
| R-free | 0.255 (0.329) | 0.242 (0.328) | 0.255 (0.372) |
| # of non-H atoms | 3247 | 9886 | 9865 |
| Macromolecules | 3198 | 9788 | 9765 |
| Ligands | 49 | 98 | 100 |
| Protein residues | 439 | 1348 | 1361 |
| RMS (bonds) | 0.004 | 0.003 | 0.004 |
| RMS (angles) | 0.66 | 0.56 | 0.58 |
| Ramachandran plot | |||
| Favored (%) | 96 | 93.88 | 94.78 |
| Allowed (%) | 4.0 | 5.44 | 3.88 |
| Outliers (%) | 0 | 0.68 | 1.34 |
| Rotamer outliers (%) | 0.33 | 2.77 | 1.85 |
| Clashscore | 9.4 | 15.3 | 16.34 |
| Average B-factor | 99.96 | 89.74 | 83.38 |
| Macromolecules | 99.97 | 89.78 | 83.37 |
| Ligands | 99.22 | 85.95 | 84.38 |
| No. of TLS groups | 3 | 8 | 8 |
| PDB code | 5WGB | 5WKP | 5WLW |