TABLE 1.
Diffraction data collection and refinement statistics of CtCBM62
Values in parentheses refer to the highest resolution shell.
| CtCBM62 SeMet | CtCBM62 native | CtCBM62/xyloglucan oligosaccharide | CtCBM62/GM3 | |
|---|---|---|---|---|
| Data collection | ||||
| Wavelength | 1.54 | 1.54 | 1.073 | 1.073 |
| Space group cell dimensions | F432 | F432 | F432 | F432 |
| a, b, c | a = b = c = 191.75 Å | a = b = c = 192.16 Å | a = b = c = 191.82 Å | a = b = c = 191.72 Å |
| Resolution | 47.94–2.43 Å | 48.04–1.65 Å | 44–1.80 Å | 47.93–1.80 Å |
| (2.56–2.43 Å) | (1.74–1.65 Å) | (1.90–1.80 Å) | (1.90–1.80 Å) | |
| Rmerge | 0.113 (0.453) | 0.066 (0.406) | 0.113 (0.537) | 0.081 (0.479) |
| I/σI | 47.5 (12.1) | 33.7 (7.1) | 18.2 (4.6) | 21.9 (5.4) |
| Completeness | 99.9% (99.1%) | 100.0% (99.8%) | 100.0% (100.0%) | 99.8% (100.0%) |
| Redundancy | 53.7 (43.3) | 15.7 (13.2) | 10.5 (10.6) | 10.4 (10.5) |
| Anomalous completeness | 99.7% (98.1%) | |||
| Anomalous redundancy | 29.7 (23.2) | |||
| Refinement | ||||
| No. of reflections | – | 37038 (5272) | 21020 (2996) | 28437 (4098) |
| Rwork/Rfree | – | 0.1512 (0.1624) | 0.1637 (0.1803) | 0.1621 (0.1787) |
| No. of atoms | ||||
| Protein | – | 1058 | 1061 | 1053 |
| Ligand/Ion | – | 13 | 64 | 30 |
| Water | – | 224 | 136 | 190 |
| B-factor | ||||
| Protein | – | 13 | 12 | 15 |
| Ligand/Ion | – | 19 | 47 | 26 |
| Water | – | 28 | 24 | 29 |
| Root mean square deviations | ||||
| Bond lengths | 0.015 Å | 0.014 Å | 0.014 Å | |
| Bond angles | 1.42° | 1.29° | 1.69° | |
| PDB codes | 2YFU | 2YFZ | 2YG0 | |