TABLE 2.
Data collection, phasing, and refinement statistics
| CpMnBP1-Mannobiose | CpMnBP1-Mannotriose | |
|---|---|---|
| Data collection | ||
| Space group | P21 | P21 |
| a, b, c (Å); β (°) | 53.7, 62.2, 60.0; 116.5 | 63.3, 101.7, 67.8; 116.7 |
| Resolution (Å)a | 50–1.4 (1.42–1.4) | 50–2.2 (2.28–2.2) |
| Rsym (%)b | 8.4 (19.9) | 8.3 (44.1) |
| I/σ(I) | 12.3 (4.8) | 14.3 (2.0) |
| Completeness (%) | 98.2 (96.1) | 96.2 (80.9) |
| Redundancy | 3.2 (3.0) | 2.7 (1.9) |
| Phasing statistics | ||
| FOMc (after DM) | 0.469 (0.659) | |
| Refinement | ||
| Resolution (Å) | 25.0–1.4 | 25.0–2.2 |
| No. reflections | 64,702 | 35,483 |
| Rwork/Rfreed | 18.3/21.3 | 20.1/26.5 |
| Number of atoms | ||
| Protein | 2,948 | 6,052 |
| Oligosaccharide | 23 | 66 |
| Water | 631 | 382 |
| B-factors | ||
| Protein | 14.2 | 32.5 |
| Oligosaccharide | 9.2 | 24.7 |
| Water | 28.1 | 36.8 |
| r.m.se deviations | ||
| Bond lengths (Å) | 0.004 | 0.01 |
| Bond angles (°) | 0.983 | 1.36 |
a Highest resolution shell is shown in parentheses.
b Rsym = Σ|(Ii − Ii|ΣIi where Ii is the intensity of the ith reflection and Ii is the mean intensity.
c Mean figure of merit (acentric and centric). DM, density modification.
d R factor = Σ(|Fobs| − k|Fcalc|)/Σ|Fobs|, and Rfree is the R value for a test set of reflections consisting of a random 5% of the diffraction data not used in refinement.
e Root mean square.