Table 3.
V-Csn mutant data collection and refinement statistics*
| V-Csn-D148N | V-Csn-E157Q | V-Csn-E157Q-chitohexaose | |
|---|---|---|---|
| Data Collection | |||
| Resolution range (Å) | 37.2-1.20 (1.22-1.20) | 37.1-1.15 (1.17-1.15) | 37.1-1.30 (1.32-1.30) |
| Unit cell | |||
| - a, b, c (Å) | 108.76, 47.45. 45.43 | 108.58, 47.43. 45.46 | 108.94, 47.42, 45.40 |
| - β (°) | 98.0 | 97.9 | 97.8 |
| Reflections (observed/unique) | 471537/70261 | 546974/76188 | 372782/55448 |
| Rmeas (%)# | 0.071 (0.702) | 0.050 (0.361) | 0.090 (0.964) |
| Rpim (%)# | 0.027 (0.285) | 0.019 (0.135) | 0.034 (0.380) |
| I/σ | 16.1 (2.6) | 22.1 (5.1) | 11.7 (1.8) |
| Completeness (%) | 98.1 (88.4) | 94.0 (88.5) | 97.8 (87.9) |
| CC½ $ | 0.999 (0.970) | 1.0 (0.964) | 0.999 (0.837) |
| Multiplicity | 6.7 (5.7) | 7.2 (7.0) | 6.7 (6.0) |
| Wilson B (Å2) | 8.9 | 7.1 | 11.3 |
| Refinement | |||
| PDB Code | 7TVN | 7TVO | 7TVP |
| Reflections used, total/free | 70244/3400 | 76177/3757 | 55326/2759 |
| Working R-factor/Rfree& | 0.1251/0.1489 | 0.1185/0.1350 | 0.1319/0.1640 |
| Total atoms | |||
| - protein | 1742 | 1762 | 1731 |
| - solvent | 310 | 300 | 330 |
| B factors | |||
| - protein (Å2) | 10.6 | 9.24 | 12.5 |
| - solvent (Å2) | 28.7 | 26.2 | 28.2 |
| rms deviations | |||
| - bonds (Å) | 0.005 | 0.005 | 0.005 |
| - angles (°) | 0.892 | 0.914 | 0.864 |
| Ramachandran plot± | |||
| - preferred regions (%) | 98.2 | 98.2 | 98.2 |
| - outliers | 0 | 0 | 0 |
| Molprobity score± | 0.97 (99th percentile) | 0.61 (100th percentile) | 1.05 (99th percentile) |
*Numbers in parentheses relate to the highest resolution shell. In all cases the crystals are isomorphous with V-Csn apo1 crystals. #Rmeas is the redundancy-independent merging R factor and Rpim is the precision-indicating merging R factor71. $Percentage of correlation between intensities from random half-sets of data73. &Rfree was calculated with 5% of the reflections. ±Calculated by MOLPROBITY74.