Table S4.
Data collection and refinement statistics
| Crystal (PDB ID code) | D375N (5NIA) | D375N (5NID) | R563A (5NIE) |
| Data collection | |||
| No. of crystals | 1 | 1 | 1 |
| Space group | R3:H | R3:H | P212121 |
| Cell dimensions | |||
| a, b, c Å | 153, 153, 74.88 | 153.93, 153.93, 76.79 | 51.97, 132.15, 320.12 |
| α, β, γ, ° | 90, 90, 120 | 90, 90, 120 | 90, 90, 90 |
| Molecules, A.U.* | 1 | 1 | 3 |
| Resolution, Å | 44.17–1.76 (1.83–1.76)† | 44.44–1.57 (1.62–1.57) | 49.47–2.60 (2.70–2.60) |
| Rmerge‡ | 0.104 (1.785) | 0.059 (1.882) | 0.193 (1.109) |
| Rpim§ | 0.043 (0.752) | 0.023 (0.785) | 0.081 (0.576) |
| I/σI¶ | 9.28 (1.02) | 13.67 (0.96) | 5.90 (0.94) |
| Wilson B factor, Å2 | 29.80 | 29.65 | 41.96 |
| Total reflections | 438,699 (40,632) | 655,660 (64,529) | 358,982 (19,332) |
| Unique reflections | 64,241 (6,342) | 95,099 (9,558) | 64,086 (5,413) |
| Completeness, % | 99.8 (98.3) | 99.9 (99.7) | 92.8 (80.0) |
| Redundancy | 6.8 (6.4) | 6.9 (6.8) | 5.6 (3.6) |
| CC(1/2)# | 0.998 (0.394) | 0.999 (0.374) | 0.984 (0.471) |
| Refinement | |||
| Resolution, Å | 44.17–1.76 | 44.44–1.57 | 49.47–2.60 |
| Reflections | 64,238 (6,341) | 95,071 (9,539) | 64,055 (5,403) |
| Free reflections | 3,271 (266) | 4,840 (484) | 3,104 (264) |
| Rwork‖/Rfree** | 0.1801/0.2074 | 0.1821/0.2097 | 0.2372/0.2935 |
| Ramachandran plot | |||
| Favored, % | 96.38 | 97.70 | 96.19 |
| Allowed, % | 3.45 | 2.30 | 3.70 |
| Outliers, % | 0.16 | 0.00 | 0.11 |
| No. atoms | |||
| Protein | 4,947 | 4,950 | 14,534 |
| Ligand&ion | 1 | 1 | 3 |
| Water | 360 | 412 | 155 |
| B-factors | |||
| Protein | 48.41 | 50.94 | 57.12 |
| Ligand&ion | 31.63 | 26.08 | 49.46 |
| Water | 41.48 | 47.04 | 29.91 |
| R.m.s. deviations | |||
| Bond lengths, Å | 0.015 | 0.010 | 0.003 |
| Bond angles, ° | 1.23 | 0.96 | 0.62 |
*
A.U., asymmetric unit.
†
Values in parentheses are for highest-resolution shell.
‡
Rmerge, ΣhklΣi|Ii(hkl) − 〈I(hkl)〉|/ΣhklΣi Ii(hkl), where Ii(hkl) is the intensity for an observation of a reflection and 〈I(hkl)〉 is the average intensity of all symmetry-related observations of a reflection.
§
Rpim, Σhkl √(1/n − 1) Σi|Ii(hkl) - 〈I(hkl)〉|/ΣhklΣi Ii(hkl).
¶
I/σI, signal to noise ratio.
#
CC(1/2), percentage of correlation between intensities from random half-datasets.
‖Rwork, Σhkl||Fobs| − k|Fcalc||/Σhkl|Fobs|.
**
Rfree, same as Rwork calculated from free reflections reflections excluded from refinement.