Table 2.
Data collection and refinement statistics for structures phased by sSAD
| Target #19 (6ATS) |
Target #56 (6AVD) |
Target #60 (6ATN) |
Target #63 (6ATL) |
|
|---|---|---|---|---|
| Data collection | ||||
| Space group | C 1 2 1 | P 1 21 1 | P 41 21 2 | P 1 21 1 |
| Cell dimensions | ||||
| a, b, c (Å) | 46.1, 21.3, 20.4 | 21.5, 26.2, 31.1 | 46.6, 46.6, 44.4 | 27.7, 23.2, 46.3 |
| α, β, γ (°) | 90.0, 92.6, 90.0 | 90.0, 99.2, 90.0 | 90.0, 90.0, 90.0 | 90.0, 94.4, 90.0 |
| Peak | Peak | Peak | Peak | |
|
|
||||
| Wavelength | ||||
| Resolution (Å)a | 50.00 – 1.95 (1.98 – 1.95) | 50.00 – 1.80 (1.83 – 1.80) | 50.00 – 1.76 (1.79 – 1.76) | 50.00 – 1.80 (1.83 – 1.80) |
| Rmerge | 0.04 (0.05) | 0.06 (0.13) | 0.05 (0.19) | 0.11 (0.31) |
| Rmerge | 0.04 (0.04) | 0.07 (0.13) | 0.07 (0.26) | 0.11 (0.32) |
| I/σ(I) | 41.8 (25.8) | 14.2 (6.2) | 25.0 (2.7) | 35.3 (12.7) |
| CC1/2 | (0.99) | (0.98) | (0.94) | (0.98) |
| Completeness (%) | 90 (45) | 83.9 (67.9) | 44.7 (2.2) | 99.9 (100) |
| Redundancy | 2.7 (1.6) | 1.8 (1.2) | 2.1 (1.0) | 11.6 (11.0) |
| Refinement | ||||
| Resolution (Å) | 23.03 – 1.90 (1.95 – 1.90) | 30.70 – 1.80 (1.84 – 1.80) | 32.93 – 1.76 (1.81 – 1.76) | 24.58 – 1.77 (1.83 – 1.77) |
| No. reflections | 1370 (51) | 2623 (125) | 4611 (158) | 4274 (73) |
| Rwork / Rfree | 0.14 / 0.16 | 0.17 / 0.23 | 0.17 / 0.20 | 0.14 / 0.18 |
| No. atoms | ||||
| Protein | 197 | 289 | 283 | 538 |
| Ligand/ion | ||||
| Sulfate | - | 6 | - | 15 |
| Citric Acid | - | - | - | 11 |
| Water | 33 | 40 | 17 | 67 |
| B factors | ||||
| Protein | 14.8 | 10 | 25.1 | 15.8 |
| Ligand/ion | - | 29.4 | - | 15.8 |
| Water | 30.1 | 26.2 | 36.13 | 29.4 |
| R.m.s deviations | ||||
| Bond lengths (Å) | 0.014 | 0.009 | 0.013 | 0.016 |
| Bond angles (°) | 1.26 | 1.52 | 1.44 | 1.97 |
Values in parentheses are for highest-resolution shell.