Table 1.
Data statistics and refinement. One crystal was used per data set. Values in parentheses refer to the high resolution shell.
| Proteins | CNNM4BAT | CNNM4cNMP |
|---|---|---|
| Data Collection and Process | ||
| Beamline | ESRF, ID14-1 | DIAMOND, I03 |
| Radiation wavelength (Å) | 0.934 | 0.9794 |
| Space group/PDB ID | C2/6RS2 | P3221/6G52 |
| a (Å) b (Å) c (Å) |
91.39 141.36 87.89 |
116.74 116.74 243.46 |
| Molecules per a.u. | 4 | 9 |
| Resolution (Å) | 43.94–3.69 (3.76–3.69) | 243.46–3.69 (3.99–3.69) |
| Rsym a | 0.047 (0.437) | 0.179 (1.661) |
| Rmeas b | 0.052 (0.485) | 0.184 (1.707) |
| Rpim c | 0.023 (0.209) | 0.042 (0.387) |
| No. of observations | 62,620 | 413,463 |
| No. of unique reflections | 11,864 | 21,343 |
| Mean I/I | 21 (3.4) | 13.9 (2.8) |
| CC1/2 | 0.99 (0.91) | 0.99 (0.87) |
| Completeness (%) | 98.7 (90.7) | 99.7 (98.5) |
| Redundancy | 5.3 (5.2) | 19.4 (19.3) |
| Mosaicity (°) | 0.2 | 0.1 |
| Refinement Statistics | ||
| No. of working/test reflections | 44,826/1178 | 20,676/1989 |
| Rwork d/Rfree e | 0.23/0.28 | 0.2844/0.3026 |
| No. of atoms | ||
| Protein | 4567 | 9252 |
| Ligand | - | - |
| Water | - | - |
| Average B factors (Å2) | ||
| Protein | 105,94 | 100 |
| Ligand | - | - |
| Water | - | - |
| RMSDs | ||
| Bond lengths (Å)/angles (°) | 0.004/0.683 | 0.003/0.748 |
| Ramachandran plot statistics (%) | ||
| Residues in most favored regions | 97.5 | 99 |
| Residues in additionally allowed regions | 2.5 | 1 |
| Residues in disallowed regions | 0 | 0 |
One crystal was used per data set. Values in parentheses are for the highest resolution shell. Rsym a = Σhkl Σi |Ii (hkl) − <I(hkl)>I/Σhkl Σi Ii(hkl); Rmeas b = Σhkl Σi |Ii (hkl) − <I(hkl)>I/Σhkl Σi Ii(hkl); c Rpim= Rpim = Σhkl Σi |Ii (hkl) − <I(hkl)>I/Σhkl Σi Ii(hkl). Rwork d = Σ |Fo − Fc|/ΣFo. Rfree e = Σ |Fo − Fc|/ΣFo, calculated using a random 5 % of reflections that were not included throughout refinement. FMT = formate. N/A= Not applicable.