Table I. Crystallographic data and refinement statistics.
| Crystal parameters | Native | Tungstate | Peptide |
|---|---|---|---|
| Space group |
|
|
|
| a (Å) | 114.82 | 114.74 | 114.76 |
| b (Å) | 52.08 | 51.93 | 53.15 |
| c (Å) | 65.19 | 64.96 | 64.17 |
| β (°) | 118.24 | 118.63 | 117.48 |
| Z |
1 |
1 |
1 |
| Data collection and processing statistics |
|
|
|
| Resolution (Å) | 2.5 | 2.6 | 2.2 |
| Measurements (n) | 38 931 | 30 373 | 62 805 |
| Unique (n) | 11 713 | 10 480 | 17 049 |
| % complete | 99.2 (97.1) | 99.5 (99.6) | 97.2 (92.2) |
| Rsyma | 0.106 (0.345) | 0.119 (0.331) | 0.073 (0.24) |
|
I/σI |
6.2 |
6.8 |
7.1 (2.9) |
| Refinement statistics |
|
|
|
| Resolution (Å) | 2.5 | 2.6 | 2.2 |
| No. of reflectionswork (%) | 10 814 (91.6) | 9931 (84.5) | 16 051 (91.1) |
| No. of reflectionsfree (%) | 589 (5.0) | 553 (4.7) | 997 (5.7) |
| Atoms (protein and ligands) | 2744 | 2748 | 2771 |
| Water molecules | 57 | 24 | 143 |
| Rfreeb | 0.282 | 0.280 | 0.254 |
| Rfactorc | 0.204 | 0.210 | 0.208 |
| R.m.s.d. bond lengths (Å) | 0.011 | 0.0079 | 0.013 |
| R.m.s.d. bond angles (°) | 1.55 | 1.30 | 1.53 |
where Ii(h) and I(h) are the ith and mean measurements of the intensity of reflection h.
where Fo and Fc are the observed and calculated structure factor amplitudes of reflection h, and k is a weighting factor.
where Fo and Fc are the observed and calculated structure factor amplitudes of reflection h, and k is a weighting factor.
Z, number of molecules in the asymmetric unit.