Extended Data Table 1.
Crystallographic data and refinement statistics
| Ca2+-bound Syt1-SNARE complex (long unit cell crystal form) | Ca2+-bound Syt1-SNARE complex (short unit cell crystal form) | Mg2+-bound Syt1-SNARE complex (short unit cell crystal form) | Quintuple mutant of Syt1C2B | |
|---|---|---|---|---|
| Data collection | ||||
| Beamline | SLAC-LCLS | APS-NECAT | APS-NECAT | APS-NECAT |
| Space group | P212121 | P21212 | P21212 | P212121 |
| Cell dimensions | ||||
| a, b, c (Å) | 69.6, 171.1, 291.9 | 69.1, 171.6, 146.9 | 69.1, 171.8, 146.6 | 68.9, 107.6, 110.8 |
| α, β, γ (°) | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 |
| Resolution (Å) | 20.0–3.50 (3.62–3.50)* | 50.0–3.60 (3.73–3.60) | 85.9–4.10 (4.32–4.10) | 50.0–1.65 (1.69–1.65) |
| Rmerge(%) (rotation)† | -- | 6.7 (74.1) | 10.4 (64.6) | 6.40 (91.7) |
| Rmerge(%) (still)† | 39.7 (32.2) | -- | -- | -- |
| CC1/2 | 92.7 (35.5) | 99.9 (89.5) | 99.7 (64.6) | 99.9 (78.3) |
| I/σI | 7.7 (2.6) | 12.3 (1.9) | 8.8 (1.9) | 18 (2.3) |
| Completeness (%) | 87.6 (65.6) | 99.7 (98.7) | 95.9 (97.0) | 99.0 (98.5) |
| Multiplicity (rotation)† | -- | 14.5 (12.4) | 3.4 (3.5) | 6.7 (6.8) |
| Multiplicity (still)† | 5.0 (1.8) | -- | -- | -- |
| Refinement | ||||
| Resolution (Å) | 20.0–3.50 (3.62–3.50) | 50.0–3.60 (3.73–3.60) | 50.0–4.10 (4.25–4.10) | 50.0–1.65 (1.71–1.65) |
| No. reflections | 39174 (2884) | 20846 (2004) | 13519 (1320) | 98575 (9676) |
| Rwork/Rfree | 0.322/0.353 | 0.249/0.289 | 0.276/0.323 | 0.150/0.178 |
| No. atoms | ||||
| Protein | 10890 | 6506 | 6510 | 5033 |
| Ca2+ | 19 | 7 | 0 | 0 |
| Mg2+ | 0 | 0 | 4 | 0 |
| B-factors | ||||
| Protein | 49 | 158 | 194 | 23.1 |
| Ca2+ | 32 | 187 | - | - |
| Mg2+ | - | - | 202 | - |
| R.m.s. deviations | ||||
| Bond lengths (Å) | 0.003 | 0.004 | 0.003 | 0.019 |
| Bond angles (°) | 0.758 | 0.862 | 0.714 | 1.763 |
*
Values in parentheses are for the highest resolution shell.
†
“(rotation)” refers to rotation diffraction data collected at the APS synchrotron and “(still)” refers to still diffraction data collected at the LCLS XFEL.