Extended Data Table 1.
Data collection, phasing and refinement statistics
| CavAb 5mM Ca2+ |
CavAb1 (W195Y) UK-59811 5mM Ca2+ |
CavAb2 UK-59811 5mM Ca2+ |
CavAb (W195Y) Amiodipine 5mM Ca2+ |
CavAb1 (W195Y) Nimodipine 5mM Ca2+ |
CavAb1 Br-verapamil 5mM Ca2+ |
|
|---|---|---|---|---|---|---|
| Data collection | ||||||
| Space group | P21221 | P21221 | P21221 | P21221 | P21221 | P21221 |
| Cell dimensions | ||||||
| a, b, c (Å) | 124.9 125.7 191.5 |
125.9 126.0 192.1 |
125.5 125.9 191.7 |
125.6 125.3 191.7 |
125.3 125.4 191.6 |
125.6 125.6 192 |
| α,β,γ(°) | 90 90 90 |
90 90 90 |
90 90 90 |
90 90 90 |
90 90 90 |
90 90 90 |
| Resolution (Å) | 2.7 | 3.3 | 3.3 | 3.2 | 3.2 | 3.3 |
| Rsym or Rmerge | 11.4(98.4) | 12.6(74.2) | 11.7(60.1) | 12.1(49.1) | 11.2(68.6) | 18.8(86.1) |
| CC1/2(%) | 99.8(87.7) | 99.8(84.3) | 99.7(87.4) | 99.4(89.2) | 99.7(86.7) | 98.4(70.3) |
| //s/ | 13.4(2.4) | 13.4(3.3) | 13.1(3.1) | 10.2(2.8) | 15.2(3.5) | 6.0(1.7) |
| Completeness (%) | 92.5(97.8) | 95.0(100.0) | 92.1(82.0) | 92.7(94.5) | 99.8(99.8) | 97.7(98.8) |
| Redundancy | 10.1(9.8) | 9.5(9.9) | 9.4(9.2) | 5.1(5.2) | 9.3(9.0) | 4.9(5.0) |
| Refinement | ||||||
| Resolution (Å) | 30-2.7 | 30-3.3 | 30-3.3 | 30-3.2 | 30-3.2 | 30-3.2 |
| No. reflections | 76513 | 46606 | 42515 | 46657 | 50390 | 49327 |
| Rwork / Rfree | 22.1/26.2 | 28.0/30.5 | 27.5/30.0 | 23.3/27.7 | 21.7/25.6 | 25.1/29.4 |
| No. atoms | 9684 | 7400 | 7403 | 7380 | 7393 | 7366 |
| Protein | 8780 | 7192 | 7200 | 7192 | 7192 | 7200 |
| Ligand/ion | 887 | 205 | 199 | 187 | 189 | 166 |
| Water | 17 | 3 | 2 | 1 | 28 | |
| B-factors | ||||||
| Protein | 76.9 | 104.4 | 111.4 | 100.9 | 108.0 | 114.1 |
| Ligand/ion | 74.2 | 99.9 | 95.8 | 85.7 | 86.3 | 100.6 |
| Water | 46.6 | 57.9 | 63.2 | 48.8 | 52.8 | |
| R.m.s deviations | ||||||
| Bond lengths (Å) | 0.009 | 0.013 | 0.013 | 0.013 | 0.013 | 0.013 |
| Bond angles (°) | 1.15 | 1.74 | 1.75 | 1.73 | 1.54 | 1.74 |
| Ramachandran statistics | ||||||
| Favored | 96% | 96% | 96% | 95.0% | 96% | 96.0% |
| Allowed | 4.1% | 3.6% | 3.6% | 4.6% | 4.0% | 4.1% |
| Outliers | 0.28% | 0.23% | 0.23% | 0.23% | 0.12% | 0.12% |
1
This data set is collected at 0.9198 Å.
2
This data set is collected at 1.75 Å.
All other data sets are collected at 1.0 Å.