Table 1. Data collection and refinement statistics for CdiBAb and CdiBEc.
| CdiB Ab (Se) | CdiB Ab | CdiB Ec | |
|---|---|---|---|
| Data collection | |||
| λ (Å) | 0.979415 | 1.0 | 1.0 |
| Space group | P1 | P1 | P21212 |
| a, b, c (Å) | 47 49.3 86.8 | 46.9 49.3 86.8 | 45.3 112.9 183.4 |
| α, β, γ (°) | 100.7 90.6 109.9 | 100.8 90.4 109.9 | 90 90 90 |
| Resolution (Å) | 50–2.6 | 50–2.4 | 50–2.6 |
| Rsym/Rmerge†* | 0.1 (1.4) | 0.1 (1.3) | 0.1 (1.3) |
| I / σ (I)* | 13.6 (1.4) | 10.1 (1.3) | 13.9 (2.0) |
| CC (1/2) (%)* | 0.998 (0.688) | 0.99 (0.619) | 0.99 (0.9) |
| Completeness (%)* | 90.8 (90.0) | 97.0 (82.4) | 99.9 (100) |
| Ano Completeness (%)* | 90.1 (89.5) | ||
| Redundancy* | 7.7 (7.7) | 5.8 (5.6) | 13 (13.5) |
| Refinement | |||
| Resolution (Å) | 44–2.4 | 44–2.6 | |
| No. reflections | 27153 | 29889 | |
| Rwork§/Rfree¶ | 0.20/0.25 | 0.24/0.26 | |
| r.m.s. deviations | |||
| Bonds (Å) | 0.003 | 0.002 | |
| Angles (°) | 0.61 | 0.58 | |
| No. Protein atoms | 4256 | 4130 | |
| No. Ligand atoms | 52 | 90 | |
| No. Waters | 55 | 13 | |
| B-factors (Å2) | |||
| Wilson B | 53.20 | 68.29 | |
| Protein | 59.6 | 79.1 | |
| Ligands | 69.1 | 81.2 | |
| Waters | 54.4 | 58.5 | |
| Ramachandran Analysis | |||
| Favored (%) | 98.3 | 97.18 | |
| Allowed (%) | 1.7 | 2.82 | |
| Outliers (%) | 0 | 0 | |
| PDB code | 6WIL | 6WIM | |
†Rsym = Σhkl,j (|Ihkl-<Ihkl > |) / Σhkl,j Ihkl, where < Ihkl > is the average intensity for a set of j symmetry-related reflections and Ihkl is the value of the intensity for a single reflection within a set of symmetry-related reflections.
§R factor = Σhkl (||Fo| - |Fc||) / Σhkl|Fo| where Fo is the observed structure factor amplitude and Fc is the calculated structure factor amplitude.
¶Rfree = Σhkl,T (||Fo| - |Fc||) / Σhkl,T|Fo|, where a test set, T (5% of the data), is omitted from the refinement.
* Statistics for highest resolution shell shown in parentheses.