Table 2. Crystallographic data and refinement statistics for neutron structures.
Values in parentheses are for the highest resolution shell.
| Neutron, oxidized form | Neutron, reduced form | |
|---|---|---|
| Data-collection statistics | ||
| Beamline | BL03, J-PARC MLF | BL03, J-PARC MLF |
| Wavelength (Å) | 2.05–5.38 | 2.05–5.38 |
| Space group | P3221 | P3221 |
| a, b, c (Å) | 59.29, 59.29, 187.22 | 59.32, 59.32, 187.69 |
| α, β, γ (°) | 90.00, 90.00, 120.00 | 90.00, 90.00, 120.00 |
| Temperature (K) | 100 | 100 |
| Resolution (Å) | 19.41–1.80 (1.86–1.80) | 19.42–1.80 (1.86–1.80) |
| Total reflections | 327068 (25378) | 346849 (27228) |
| Unique reflections | 36250 (3539) | 36398 (3565) |
| Rmerge | 0.4419 (1.8256) | 0.4940 (1.9039) |
| Rp.i.m. | 0.1548 (0.7180) | 0.1669 (0.7279) |
| CC1/2 | 0.9682 (0.3492) | 0.9613 (0.3668) |
| Mean I/σ(I) | 6.34 (1.04) | 5.41 (1.04) |
| Completeness (%) | 99.5 (99.5) | 99.9 (99.9) |
| Multiplicity | 9.0226 (7.1710) | 9.5293 (7.6376) |
| Refinement | ||
| Resolution (Å) | 19.415–1.80 | 19.425–1.80 |
| No. of reflections | 34484 | 34626 |
| Rwork | 0.1902 | 0.1971 |
| Rfree | 0.2438 | 0.2462 |
| No. of atoms | ||
| Total | 6555 | 6363 |
| Water | 447 | 413 |
| R.m.s.d. from ideal geometry | ||
| Bond lengths (Å) | 0.008 | 0.009 |
| Bond angles (°) | 1.673 | 1.783 |
| PDB code | 9kkc | 9kk7 |