TABLE 2.
Structure statistics
| Dataset | CBM46-SeMet peak | CBM46 native | Cel5B |
|---|---|---|---|
| Wavelength (Å) | 0.9798 | 0.9200 | 0.9795 |
| Resolution range (Å) | 85.45–2.3 (2.382–2.3) | 85.69–2.46 (2.548–2.46) | 70.97–1.64 (1.699–1.64) |
| Space group | I 41 2 2 | I 41 2 2 | P 21 21 2 |
| Unit cell | 120.85 120.85 76.38 90 90 90 | 121.19 121.19 77.28 90 90 90 | 74.22, 141.84, 50.82 90 90 90 |
| Total reflections | 246,067 (9270) | 87,997 (9188) | 480,050 (33,097) |
| Unique reflections | 12861 (1250) | 10723 (1059) | 66600 (4833) |
| Multiplicity | 19.1 (7.5) | 8.2 (7.7) | 7.2 (6.8) |
| Completeness (%) | 99.96 (99.68) | 99.74 (99.91) | 99.9 (99.8) |
| Mean I/σ(I) | 17.08 (3.83) | 9.66 (1.24) | 19.7 (2.6) |
| Wilson B-factor | 34.00 | 56.48 | 13.99 |
| Rmergea | 12.4 (79.9) | 12 | 7.3 (74.3) |
| Rp.i.m. b | 2.9 (30.4) | 4.6 (61.5) | 4.4 (45.7) |
| CC½c | 0.997 (0.89) | 0.998 (0.613) | 0.998 (0.60) |
| Average mosaicity | 0.23 | 1.53 | 0.77 |
| Reflections used for Rfree | 629 (54) | 519 (51) | 2943 (211) |
| Rwork | 0.2039 (0.2737) | 0.2143 (0.4199) | 0.1543 (0.1809) |
| Rfree | 0.2545 (0.3116) | 0.2400 (0.4382) | 0.2460 (0.256) |
| CC(work) | 0.945 | 0.956 | 0.970 |
| CC(free) | 0.920 | 0.947 | 0.962 |
| No. of non-hydrogen atoms | 1752 | 1669 | 4979 |
| Macromolecules | 1688 | 1646 | 4372 |
| Ligands | 5 | 0 | 68 |
| Water | 59 | 23 | 499 |
| Protein residues | 213 | 210 | 534 |
| r.m.s. (bonds) | 0.016 | 0.012 | 0.050 |
| r.m.s. (angles) | 1.83 | 1.41 | 1.07 |
| Ramachandran favored (%) | 90 | 90 | 97 |
| Ramachandran allowed (%) | 5 | 9 | 3 |
| Ramachandran outliers (%) | 5 | 1 | 1 |
| ClashScore | 15.60 | 2.20 | 5.08 |
| Average B-factor | 56.40 | 70.10 | 19.39 |
| Macromolecules | 56.80 | 70.30 | 19.10 |
| Ligands | 52.70 | 0 | 38.60 |
| Solvent | 44.40 | 55.30 | 31.60 |
| PDB code | 4uz8 | 4uzn | 4v2x |
a Rmerge = ΣhklΣi(Ii(hkl) − 〈Ihkl)〉)/ΣhklΣi(Ii(hkl), where Ii(hkl) is the ith intensity measurement of reflection hkl, including symmetry-related reflections, and 〈(I(hkl)〉 is its average.
b Rp.i.m. = (Σhkl√1/n − 1/Σj = 1n|Ihkl, j − 〈Ihkl〉|)/(ΣhklΣ Ihkl, j, where 〈Ihkl〉 is the average of symmetry-related observations of a unique reflection.
c CC½ is the half-data set correlation coefficient (51).
d Values for the outer shell are given in parentheses. Structure refinement was carried out using REFMAC5 (52), interspersed with manual rebuilding using COOT (53). In the penultimate round, the models were optimized using the PDB_REDO server (54). In the final round, each module (GH5, Ig_Like and CBM46) was treated as a single group for anisotropic TLS refinement.