TABLE 4.
Data collection and refinement statistics
a.u., asymmetric unit; r.m.s.d., root mean square deviation.
| Structure |
|||
|---|---|---|---|
| ErA-E63Q+ASP | ErA-DM1+ASP | ErA-DM2+ASP | |
| PDB codes | 5I3Z | 5I48 | 5I4B |
| Data collection statistics | |||
| X-ray source and detector | LS-CAT ID-D MARCCD 300 | LS-CAT ID-F MARCCD 225 | LS-CAT ID-D MARCCD 300 |
| Wavelength (Å) | 1.008264 | 0.97872 | 1.008264 |
| Temperature (K) | 100 | 100 | 100 |
| Resolutiona (Å) | 2.05 (2.18-2.05) | 1.50 (1.59-1.50) | 1.60 (1.69-1.60) |
| Number of reflections | |||
| Observed | 437,716 (49641) | 1,278,167 (118,300) | 682,869 (105,570) |
| Unique | 74,069 (10093) | 183,230 (23,339) | 122,786 (19,113) |
| Completeness (%) | 97.2 (83.5) | 95.7 (76.2) | 98.2 (95.7) |
| Rsym (%) | 12.6 (53.7) | 5.5 (60.8) | 10.1 (61.6) |
| Average I/σ(I) | 16.88 (4.08) | 23.09 (3.01) | 14.71 (3.36) |
| Space group | P212121 | P212121 | I222 |
| Unit cell (Å): a, b, c | 77.89, 87.89, 175.99 | 77.19, 87.69, 175.11 | 76.98, 123.12, 198.44 |
| Wilson B-factors (Å2) | 19.7 | 17.1 | 13.7 |
| Refinement statistics | |||
| Refinement program | REFMAC5 | REFMAC5 | REFMAC5 |
| Rcryst (%) | 17.39 | 12.02 | 15.43 |
| Rfree (%) | 20.93 | 17.06 | 18.28 |
| Resolution range (Å) | 30.00-2.05 | 30.0-1.5 | 30.0-1.6 |
| Protein molecules per a.u. | 4 | 4 | 3 |
| Number of atoms | |||
| Protein (protA, protB, protC, protD) | 2455, 2455, 2464, 2463 | 2487, 2481, 2466, 2487 | 2521, 2499, 2503 |
| Water molecules | 976 | 1004 | 954 |
| Asp molecules | 4 | 4 | 3 |
| r.m.s.d. from ideal | |||
| Bond length (Å) | 0.0135 | 0.0226 | 0.0193 |
| Bond angles (°) | 1.5853 | 1.9611 | 1.9204 |
| Average B-factors (Å2) | 21.0 | 20.0 | 16.0 |
| Protein (ProtA, protB, protC, protD) | 22.1, 20.0, 19.9, 20.4 | 18.7, 19.9, 21.4, 19.4 | 14.9, 15.1, 16.5 |
| Water molecules | 27.4 | 30.9 | 26.7 |
| Asp molecules | 21.3, 22.6, 18.8, 22.1 | 17.5 | 16.3, 16.6, 16.4 |
| Ramachandran plot statistics (%) | |||
| Most favored regions | 96.81 | 96.67 | 97.38 |
| Additionally allowed regions | 2.88 | 3.01 | 2.29 |
| Outlier regions | 0.31 | 0.32 | 0.33 |
a High resolution shell in parenthesis.