Extended Data Table 1.
Data collection and refinement statistics.
| Dataset | Native | A604C_Hg | Ca_2Aa |
|---|---|---|---|
| Data collection | |||
| Space group | C2221 | C2221 | C2221 |
| Cell dimensions | |||
| a, b, c (Å) | 88.44, 158.85, 217.24 | 88.57, 158.19, 217.03 | 88.10, 151.00, 214.91 |
| α, β, γ, (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Wavelength (Å) | 1.0332 | 1.0070 | 2.0000 |
| Resolution (Å) | 50.00-3.30 (3.36-3.30)b | 50.00-3.30 (3.36-3.30) | 50.00-4.00 (4.07-4.00) |
| Rmerge | 0.060 (0.809) | 0.052 (>1.000) | 0.051 (0.302) |
| CC1/2 | (0.924) | (0.878) | (0.927) |
| I/σ | 36.1 (1.6) | 24.4 (0.9) | 25.4 (2.0) |
| Completeness (%) | 96.2 (78.2) | 94.7 (74.4) | 81.8 (58.7) |
| Redundancy | 6.5 (5.2) | 5.5 (4.5) | 6.4 (3.8) |
| Refinement | |||
| Resolution (Å) | 33* 4.1* 3.5c | ||
| No. reflections | 34119 | ||
| Rwork/Rfreed | 0.3247/0.3321 | ||
| No. atoms | |||
| Protein | 4949 | ||
| Ligand/ion | 11 | ||
| Water | 4 | ||
| B-factors | |||
| Protein | 91.12 | ||
| Ligand/ion | 120.39 | ||
| Water | 55.33 | ||
| R.m.s deviations | |||
| Bond lengths (Å) | 0.006 | ||
| Bond angles (°) | 0.854 |
a
The crystal was grown in 1 mM CaCl2 and no barium; the data was collected at 2 Å wavelength to maximize the calcium anomalous signal.
b
The numbers in the parentheses show the values in the highest resolution shell.
c
The data was elliptically truncated to 3.3 * 4.1 * 3.5 Å along a*, b*, and c*.
d
Rfree was calculated with 5% of reflection data.