Table 1. Data collection and refinement statistics.
| Form I (MES) | Form I (apo) | Form II | |
|---|---|---|---|
| Data collection | |||
| X-ray source | APS 23ID-D | ALS 8.3.1 | ALS 8.3.1 |
| X-ray wavelength (Å) | 0.9793 | 1.115869 | 1.115869 |
| Space group | P6522 | P6522 | C2 |
| Cell dimensions | |||
| a, b, c (Å) | 51.9, 51.9, 446.2 | 51.9, 51.9, 445.5 | 118.6, 42.3, 71.8 |
| β(°) | 117.1 | ||
| Resolution (Å) a | 50-1.85 (1.90-1.85) | 50-1.75 (1.80-1.75) | 20-1.80 (1.85-1.80) |
| No. of observed/unique reflections | 366287/32146 | 427599/37347 | 90367/29280 |
| Rmeas (%) b | 7.0 (76) | 11.1 (152) | 8.3 (98) |
| <I/σI> | 24.7 (3.4) | 19.2 (1.33) | 15.6 (1.75) |
| Completeness (%) | 99.5 (97.8) | 98.4 (89.8) | 98.3 (99.1) |
| <Redundancy> | 11.5 (11.5) | 11.5 (4.8) | 3.1 (3.0) |
| Refinement | |||
| Resolution | 45-1.85 | 45-1.75 | 20-1.80 |
| Rwork/Rfree (%) | 18.2/22.6 | 19.9/23.9 | 18.6/22.7 |
| No. of non hydrogen | 2557 | 2602 | 2669 |
| atoms in AU | |||
| No. of water molecules | 154 | 184 | 149 |
| <B-factor (Å2)> | 37 | 25 | 19 |
| r.m.s. deviations | |||
| Bond length (Å) | 0.014 | 0.012 | 0.007 |
| Bond angles (°) | 1.539 | 1.231 | 1.050 |
| Ramachandran Plot (%) | |||
| Favored regions | 98.6 | 98 | 98.1 |
| Allowed regions | 1.4 | 1.7 | 1.9 |
|
| |||
| PDB ID | 4ITS | 4J37 | 4IQM |