Crystallographic data collection and refinement statistics
| Data collection . | Value . |
|---|---|
| Space group | P 21 21 21 |
| Cell dimensions | |
| a, b, c (Å) | 69.91 84.75 124.04 |
| α, β, γ (°) | 90.00 90.00 90.00 |
| Resolution (Å) | 84.57-2.5 |
| Rmerge | 0.122 (0.595)* |
| I/σI | 8.67 (2.69)* |
| Completeness (%) | 100 (98.6)* |
| Redundancy | 6.3 (6.4)* |
| Wavelength | 0.96864 Å |
| Refinement | |
| No. of reflections | 26 173 |
| Rwork/Rfree (%) | 0.176/0.232 |
| No. atoms | |
| Protein | 4664 |
| Ca2+ | 1 |
| Water | 271 |
| B-factors (Å2) | |
| Protein | 43.91 |
| Metal | 24.33 |
| Water | 41.78 |
| RMS deviations | |
| Bond lengths (Å) | 0.0084 |
| Bond angles (°) | 1.568 |
| Data collection . | Value . |
|---|---|
| Space group | P 21 21 21 |
| Cell dimensions | |
| a, b, c (Å) | 69.91 84.75 124.04 |
| α, β, γ (°) | 90.00 90.00 90.00 |
| Resolution (Å) | 84.57-2.5 |
| Rmerge | 0.122 (0.595)* |
| I/σI | 8.67 (2.69)* |
| Completeness (%) | 100 (98.6)* |
| Redundancy | 6.3 (6.4)* |
| Wavelength | 0.96864 Å |
| Refinement | |
| No. of reflections | 26 173 |
| Rwork/Rfree (%) | 0.176/0.232 |
| No. atoms | |
| Protein | 4664 |
| Ca2+ | 1 |
| Water | 271 |
| B-factors (Å2) | |
| Protein | 43.91 |
| Metal | 24.33 |
| Water | 41.78 |
| RMS deviations | |
| Bond lengths (Å) | 0.0084 |
| Bond angles (°) | 1.568 |
Rfree, computed as in Rwork, but only for (5%) randomly selected reflections, which were omitted in refinement, calculated using Refinement of Macromolecular Structures (REFMAC); Rmerge, Σh Σi| <Ih> − Ih,i|/Σh Σi Ih,I, where I is the observed intensity and <Ih> is the average intensity of multiple observations from symmetry-related reflections calculated; Rwork, Sum(h) ||Fo|h − |Fc|h|/Sum(h)|Fo|h, where Fo and Fc are the observed and calculated structure factors, respectively.
Values in parentheses are for highest-resolution shell.