TABLE 1.
Crystallographic data for TfuCel6B catalytic mutants co-crystallized with cellobiose
| D274A (PDB code 4AVO) | D226A/S232A (PDB code 4AVN) | |
|---|---|---|
| Data quality | ||
| Beamlinea | ID23–1 | ID14–4 |
| Space group | P21 | P21 |
| Cell dimensions | ||
| a, b, c (Å) | 42.7 92.2 49.6 | 42.5 92.1 49.8 |
| β (°) | 112.0 | 111.9 |
| Resolutionb | 20.0–1.8 (1.9–1.8) | 30.0–2.0 (2.1–2.0) |
| Rmergeb,c | 0.102 (0.296) | 0.102 (0.335) |
| Mean I/σ (I)b | 10.7 (4.9) | 15.3 (5.7) |
| Completeness (%)b | 99.9 (99.9) | 99.4 (99.9) |
| Multiplicityb | 4.1 (4.1) | 7.1 (7.2) |
| Refinement | ||
| Rcryst | 0.155 | 0.154 |
| Rfree | 0.191 | 0.198 |
| No. of unique reflections | 32986 | 23941 |
| No. of protein residues | 420 | 420 |
| No. of water molecules | 304 | 275 |
| No. of carbohydrates | 6 | 5 |
| RMSDd | ||
| Bond length (Å) | 0.007 | 0.009 |
| Bond angles (°) | 1.116 | 1.08 |
| Average B-factor (Å2)e | ||
| Proteine | 11.1 | 13.4 |
| Ligande | 11.8 | 23.7 |
| Watere | 21.3 | 20.7 |
| Ramachandran outliers(%)f | 0.25 | 0.48 |
a Beamlines at European Synchrotron Radiation Facility (ESRF), Grenoble, France.
b Values in parentheses are those for the highest resolution shell.
c Rmerge = ΣhklΣi|I − 〈I〉|ΣhklΣi|I|.
d RMSD, root mean square deviation. From Engh and Huber (78).
e Calculated using MOLEMAN2 (79).
f Calculated using a strict-boundary Ramachandran definition given by Kleywegt and Jones (60).