Table 2. X-ray data-collection, processing and structure-refinement statistics for HgtCel7A.
Values in parentheses are for the highest resolution shell.
| Data collection | |
| Resolution range | 34.71–1.80 (1.90–1.80) |
| Wavelength (Å) | 0.93 |
| No. of unique reflections | 65221 (35670) |
| Space group | P212121 |
| Unit-cell parameters (Å) | a = 59.9, b = 85.3, c = 135.8 |
| Completeness (%) | 99.8 (99.8) |
| Multiplicity | 3.9 (3.8) |
| R merge † (%) | 8.6 (41.0) |
| Mean I/σ(I) | 7.1 (1.9) |
| Refinement | |
| R work/R free (%) | 16/21 (25/32) |
| R.m.s.d., bond lengths (Å) | 0.009 |
| R.m.s.d., bond angles (°) | 1.3 |
| Wilson B factor (Å2) | 17.6 |
| No. of atoms | |
| Protein | 6630 |
| Carbohydrate | 42 |
| Water molecules | 718 |
| Mean B factors (Å2) | |
| Protein (chain A/B) | 16.53/17.13 |
| Carbohydrate | 25.31 |
| Water | 24.7 |
| Ramachandran plot‡, residues in (%) | |
| Favoured region | 95.5 |
| Allowed region | 0.5 |
| PDB entry | 4csi |
†
R
merge = 
.
‡
Calculated using a strict-boundary Ramachandran plot (Kleywegt & Jones, 1996 ▶)