TABLE 3.
Data collection and refinement statistics for the final models of the A. cellulolyticus type I cohesin-dockerin complexes
Values in parentheses are for the highest resolution shell.
| Data Quality | Coh_DocI15S/N16I | Coh_DocI51S/N52I |
|---|---|---|
| X-ray source | Diamond Light Source (104) | Diamond Light Source (104) |
| Wavelength (Å) | 0.9795 | 0.9762 |
| Unit cell parameters | ||
| a (Å) | 107.75 | 68.17 |
| b (Å) | 107.75 | 68.17 |
| c (Å) | 100.81 | 57.14 |
| Space group | P 41 21 2 | P 43 |
| Resolution range (Å) | 76.19–1.49 (1.543–1.49) | 68.17–1.81 (1.879–1.814) |
| Total reflections | 641814 (43638) | 52759 (2311) |
| Unique reflections | 96788 (9512) | 23100 (2183) |
| Multiplicity | 6.6 (6.2) | 2.3 (2.0) |
| Completeness (%) | 99.85 (99.17) | 96.89 (93.05) |
| Mean I/σ (I) | 15.92 (2.92) | 5.35 (2.01) |
| Wilson B-factor | 13.99 | 17.92 |
| Rmergea | 6.6 (58.7) | 11.2 (41.8) |
| Rpimb | 3.1 (27.6) | 8.8 (36.4) |
| CC½c | 0.998 (0.808) | 0.981 (0.687) |
| Average mosaicity | 0.21 | 0.85 |
| R-work | 0.1555 (0.2164) | 0.1497 (0.2404) |
| R-free | 0.1854 (0.2424) | 0.1950 (0.2080) |
| No. of non-hydrogen atoms | 4397 | 2004 |
| Macromolecules | 3580 | 1682 |
| Ligands | 177 | 3 |
| Water | 640 | 319 |
| Protein residues | 440 | 219 |
| Root mean square(bonds) | 0.027 | 0.023 |
| RMS (angles) | 2.85 | 2.16 |
| Ramachandran favored (%) | 100 | 100 |
| Ramachandran outliers (%) | 0.21 | 0 |
| Clash score | 29 | 11.66 |
| Average B-factor | 19.1 | 24.7 |
| Macromolecules | 16.4 | 22.5 |
| Ligands | 32.9 | 25.3 |
| Solvent | 30.4 | 36.2 |
| PDB entry | 4uyp | 4uyq |
a Rmerge = Σh Σi|I(h,i) − 〈I(j)〉|/Σh Σi I(h,i), where I(h,i) is the intensity of the measurements of reflection h and 〈I(h)〉 is the mean value of I(h,i) for all i measurements.
b Rpim = (Σhkl √1/(n − 1) Σj = 1n|Ihkl, j − 〈Ihkl〉|)/ΣhklΣjIhkl, j), where Ihklj is the average of symmetry-related observations of a unique reflection.
c CC½ is the half-data set correlation coefficient.