TABLE 1.
X-ray crystallography data collection and refinement statistics for RfCohScaC-Doc3
Values in parentheses are for the highest resolution shell.
| Data collection | |
| Beamline | IO4-1, Diamond |
| Space group | P212121 |
| Wavelength (Å) | 0.920 |
| Unit cell parameters | |
| a, b, c (Å) | 59.59, 66.73, 109.59 |
| α, β, γ (°) | 90, 90, 90 |
| Vm (Å3 Da−1)a | 2.04 |
| Solvent content (%) | 40 |
| Resolution limits (Å) | 57.00–2.40 (2.49–2.40) |
| No. of observations | 68,111 (7819) |
| No. of unique observations | 17,195 (1942) |
| Multiplicity | 4.0 (4.0) |
| Completeness (%) | 97.6 (99.3) |
| 〈I/σ(I)〉 | 51.7 (5.0) |
| CC½b | 0.985 (0.936) |
| Wilson B-factor | 27.51 |
| Rmergec | 0.078 (0.328) |
| Structure refinement | |
| R-workd, R-freee | 0.2170, 0.2600 |
| No. of non-H atoms | 3658 (A, 1837; B, 1821) |
| Macromolecules | 3542 (A, 1771; B, 1771) |
| Ligands | 4 (A, 2; B, 2) |
| Water | 112 (A, 64; B, 48) |
| Protein residues | 475 (A, 237; B, 238) |
| Root mean square (bonds) | 0.009 |
| Root mean square (angles) | 0.95 |
| Ramachandran favored (%) | 97 |
| Ramachandran outliers (%) | 0 |
| Clash score | 0.57 |
| Average B-factor | 36.30 |
| Macromolecules | 36.50 |
| Ligands | 31.00 |
| Solvent | 30.20 |
| PDB accession code | 5LXV |
a Vm is Matthews coefficient (32).
b CC½ = the correlation between intensities from random half-dataset (33).
c Rmerge = Σhkl Σi|Ii(hkl) − 〈I(hkl)〉|/Σhkl ΣiIi(hkl), where Ii(hkl) is the ith intensity measurement of reflection hkl, including symmetry-related reflections, and 〈I(hkl)〉 is its average.
d Rwork = Σhkl‖Fobs| − |Fcalc‖/Σhkl|Fobs|.
e Rfree as Rwork, but summed over a 5% test set of reflections.