Table 3. Data-collection and refinement statistics for FrbJ.
Values in parentheses are for the highest resolution shell.
| Data collection | |
| Space group | P212121 |
| Unit-cell parameters (Å, °) | a = 53.88, b = 95.09, c = 138.24, α = β = γ = 90.00 |
| Resolution (Å) | 50.2–2.3 (2.382–2.300) |
| Completeness (%) | 99.14 (99.94) |
| Multiplicity | 1.9 (1.9) |
| Anomalous completeness (%) | 95.91 (99.72) |
| Anomalous multiplicity | 3.3 (3.7) |
| R merge | 0.0728 (0.3287) |
| 〈I/σ(I)〉 | 8.03 (2.34) |
| CC1/2 | 0.990 (0.843) |
| CC* | 0.998 (0.956) |
| Wilson B factor (Å2) | 33.78 |
| FOM/DM FOM† | 0.74/0.89 |
| Refinement | |
| Total No. of reflections | 61592 (6182) |
| No. of unique reflections | 32101 (3200) |
| R work ‡ | 0.2186 (0.2875) |
| R free ‡ | 0.2412 (0.3080) |
| No. of non-H atoms | |
| Protein | 4243 |
| Ligands | 2 |
| Water | 208 |
| Average B factor (Å2) | |
| Protein | 54.40 |
| Ligands | 43.80 |
| Water | 58.70 |
| R.m.s. deviations | |
| Bond lengths (Å) | 0.005 |
| Bond angles (°) | 0.90 |
| Ramachandran plot§ | |
| Allowed region (%) | 2 |
| Favoured region (%) | 98 |
| Outliers (%) | 0.00 |
| PDB code | 5eqn |
†
Mean figure of merit with/without density modification.
‡
R factor = 
, where F
obs and F
calc are the observed and calculated structure factors, respectively. R
free was calculated with a randomly selected 5% subset of reflections which were excluded from the refinement process.
§
The statistics of the Ramachandran plot were calculated with MolProbity.