Diffraction data processing and refinement statistics for D1D2 crystal forms
| . | Hexagonal native . | Monoclinic native . | Au derivative, high-energy remote . | Au derivative, low-energy remote . | Pt derivative, high-energy remote . | Pt derivative, low-energy remote . |
|---|---|---|---|---|---|---|
| Wavelength, Å | 1.488 | 1.285 | 1.01 | 1.042 | 1.071 | 1.08 |
| Spacegroup | P3221 | P21 | P21 | P21 | P21 | P21 |
| Resolution range, Å | 44.6-2.2 (2.28-2.2) | 35.3-1.7 (1.76-1.7) | 35.7-1.8 (1.86-1.8) | 35.7-1.8 (1.86-1.8) | 36.1-2.5 (2.59-2.5) | 33.5-2.5 (2.59-2.5) |
| Redundancy | 5.6 (1.8) | 6.4 (2.0) | 8.6 (2.7) | 8.9 (3.3) | 6.8 (3.0) | 5.9 (1.8) |
| Completeness | 90.1 (41.3) | 89.1 (48.3) | 89.5 (50.3) | 90.5 (49.6) | 93.6 (70.3) | 85.4 (32.6) |
| Rmerge | 10.2 (48.2) | 5.9 (26.4) | 9.8 (23.3) | 6.9 (20.0) | 11.8 (26.3) | 8.9 (32.6) |
| I/sigI | 14.1 (1.2) | 26.5 (2.5) | 19.7 (2.8) | 29.2 (3.7) | 16.5 (1.1) | 15.9 (2.6) |
| Isomorphous Rcullis | — | — | 0.51/0.65 | 0.52/0.67 | 0.85/0.91 | 0.87/0.92 |
| (acentrics/centrics) | ||||||
| Anomalous Rcullis | — | — | 0.83 | 0.88 | 0.95 | 0.97 |
| Initial phase figure-of- | — | 0.73 | — | — | — | — |
| merit | ||||||
| Unique reflections | 18741 | 23563 | — | — | — | — |
| Rwork | 0.205 | 0.168 | — | — | — | — |
| Rfree | 0.251 | 0.21 | — | — | — | — |
| Non-H atoms | 3643 | 2096 | — | — | — | — |
| Bond length RMSD, Å | 0.018 | 0.015 | — | — | — | — |
| Bond angle RMSD, ° | 1.498 | 1.678 | — | — | — | — |
| . | Hexagonal native . | Monoclinic native . | Au derivative, high-energy remote . | Au derivative, low-energy remote . | Pt derivative, high-energy remote . | Pt derivative, low-energy remote . |
|---|---|---|---|---|---|---|
| Wavelength, Å | 1.488 | 1.285 | 1.01 | 1.042 | 1.071 | 1.08 |
| Spacegroup | P3221 | P21 | P21 | P21 | P21 | P21 |
| Resolution range, Å | 44.6-2.2 (2.28-2.2) | 35.3-1.7 (1.76-1.7) | 35.7-1.8 (1.86-1.8) | 35.7-1.8 (1.86-1.8) | 36.1-2.5 (2.59-2.5) | 33.5-2.5 (2.59-2.5) |
| Redundancy | 5.6 (1.8) | 6.4 (2.0) | 8.6 (2.7) | 8.9 (3.3) | 6.8 (3.0) | 5.9 (1.8) |
| Completeness | 90.1 (41.3) | 89.1 (48.3) | 89.5 (50.3) | 90.5 (49.6) | 93.6 (70.3) | 85.4 (32.6) |
| Rmerge | 10.2 (48.2) | 5.9 (26.4) | 9.8 (23.3) | 6.9 (20.0) | 11.8 (26.3) | 8.9 (32.6) |
| I/sigI | 14.1 (1.2) | 26.5 (2.5) | 19.7 (2.8) | 29.2 (3.7) | 16.5 (1.1) | 15.9 (2.6) |
| Isomorphous Rcullis | — | — | 0.51/0.65 | 0.52/0.67 | 0.85/0.91 | 0.87/0.92 |
| (acentrics/centrics) | ||||||
| Anomalous Rcullis | — | — | 0.83 | 0.88 | 0.95 | 0.97 |
| Initial phase figure-of- | — | 0.73 | — | — | — | — |
| merit | ||||||
| Unique reflections | 18741 | 23563 | — | — | — | — |
| Rwork | 0.205 | 0.168 | — | — | — | — |
| Rfree | 0.251 | 0.21 | — | — | — | — |
| Non-H atoms | 3643 | 2096 | — | — | — | — |
| Bond length RMSD, Å | 0.018 | 0.015 | — | — | — | — |
| Bond angle RMSD, ° | 1.498 | 1.678 | — | — | — | — |
Values in parentheses refer to the highest resolution shell.
— indicates not applicable.