Table 1.
Data collection and refinement statistics
| CyaC Rp-ATPαS | CyaC α,β-Me-ATP | CyaC α,β-Me-ATP + SrCl2 |
CyaC α,β-Me-ATP + EuCl3 |
CyaC α,β-Me-ATP + bicarbonate |
CyaC Rp-ATPαS + bicarbonate |
|
|---|---|---|---|---|---|---|
| Data collection | ||||||
| Space group | C2221 | P212121 | P212121 | P212121 | P21 | C2221 |
| Unit cell dimensions (Å) | ||||||
| a | 54.2 | 53.7 | 53.5 | 53.6 | 53.3 | 51.1 |
| b | 78.9 | 71.5 | 70.5 | 70.2 | 71.2 | 74.0 |
| c | 283.6 | 99.6 | 99.4 | 99.6 | 106.7 | 266.7 |
| β(°) | 90.0 | 90.0 | 90.0 | 90.0 | 95.8 | 90.0 |
| Resolution (Å) | 20.0–1.9 | 20.0–2.4 | 20.0–1.9 | 20.0–3.0 | 20.0–2.3 | 20.0–2.5 |
| Unique reflections | 48,991 | 15,574 | 30,126 | 8,038 | 33,968 | 14,233 |
| <I /σ> | 9.7 | 7.0 | 10.8 | 5.1 | 8.9 | 8.3 |
| Completeness (%)a | 99.6 (98.6) | 99.2 (99.8) | 98.8 (94.1) | 99.4 (99.2) | 95.0 (98.0) | 80.0 (69.0) |
| Rmerge (%)a | 7.2 (36.7) | 8.1 (34.4) | 5.6 (21.7) | 13.8 (36.2) | 7.0 (42.2) | 9.2 (27.7) |
| Refinement | ||||||
| Resolution (Å) | 15.0–1.93 | 15.0– 2.4 | 15.0–1.9 | 15.0–3.0 | 15.0–2.3 | 15.0–2.5 |
| Total reflections used | 40,595 | 12,704 | 25,021 | 5,601 | 26,793 | 11,732 |
| No. atoms | ||||||
| Protein | 4,495 | 3,042 | 3,025 | 3,041 | 4,510 | 4,447 |
| Ligand | 99 | 64 | 64 | 64 | 132 | 99 |
| Solvent | 385 | 141 | 227 | 2 | 99 | 86 |
| R.m.s. deviations | ||||||
| Bond lengths (Å) | 0.006 | 0.007 | 0.006 | 0.012 | 0.007 | 0.010 |
| Bond angles (°) | 1.2 | 1.4 | 1.2 | 1.6 | 1.2 | 1.5 |
| Average B-factor (Å2) | 30.8 | 33.9 | 28.8 | — | 39.0 | 29.2 |
| Final Rcryst / Rfree(%)b | 19.8 / 22.9 | 21.9 / 27.1 | 20.4 / 23.6 | 27.4 / 31.5 | 20.2/ 26.2 | 24.1 / 29.1 |
a
Values in parentheses are for the highest-resolution shell.
b
Rfree was calculated from 6–7% of measured reflections omitted from refinement.