Table 1. Data-collection and refinement statistics.
Values in parentheses are for the highest resolution bin.
| PDB code | 6wet | 6wfj | 6weu | 6wev | 6wew |
|---|---|---|---|---|---|
| Compound | Apo | AMP | ADU-S100 | QPS2 | Ex54 |
| Data collection | |||||
| Space group | P212121 | P212121 | P212121 | P212121 | P212121 |
| a, b, c (Å) | 83.1, 158.9, 209.8 | 83.0, 159.7, 209.3 | 83.0, 160.1, 209.6 | 82.3, 159.0, 209.2 | 83.1, 158.9, 209.8 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å | 47.3–2.60 (2.65–2.60) | 47.4–2.50 (2.54–2.50) | 47.6–2.65 (2.70–2.65) | 47.3–2.90 (2.98–2.90) | 47.9–2.73 (2.79–2.73) |
| R merge | 0.270 (3.380) | 0.208 (2.032) | 0.284 (2.937) | 0.430 (3.786) | 0.348 (2.489) |
| R p.i.m. | 0.053 (0.916) | 0.041 (0.567) | 0.055 (0.816) | 0.085 (0.740) | 0.105 (0.765) |
| CC1/2 | 0.998 (0.539) | 0.999 (0.650) | 0.997 (0.508) | 0.993 (0.569) | 0.990 (0.548) |
| 〈I/σ(I)〉 | 12.9 (1.0) | 15.1 (1.3) | 12.1 (1.0) | 9.9 (1.1) | 8.4 (1.3) |
| Completeness (%) | 100 (100) | 99.9 (99.5) | 100 (100) | 99.9 (99.7) | 100 (100) |
| Multiplicity | 26.1 (14.5) | 26.1 (13.7) | 26.9 (13.7) | 26.0 (26.6) | 11.8 (11.6) |
| Refinement | |||||
| Resolution (Å) | 44.4–2.60 | 47.4–2.50 | 47.6–2.65 | 47.3–2.90 | 47.9–2.73 |
| Unique reflections | 81708 | 91848 | 77722 | 58507 | 72171 |
| R work/R free (%) | 21.0/24.4 | 19.9/22.2 | 20.7/23.9 | 21.1/25.3 | 21.0/24.1 |
| No. of atoms | |||||
| Total | 12979 | 13320 | 13105 | 13052 | 13250 |
| Protein | 12875 | 13044 | 12939 | 12967 | 12992 |
| Metal (Zn) | 2 | 4 | 4 | 3 | 3 |
| Ligand | 0 | 46 | 46 | 52 | 48 |
| Water | 72 | 214 | 122 | 20 | 185 |
| B factors (Å2) | |||||
| Overall | 68.7 | 60.3 | 60.1 | 62.6 | 51.5 |
| Protein (protomer A/B) | 66.6/87.0 | 58.1/76.2 | 57.5/77.3 | 59.4/79.8 | 47.3/68.3 |
| Zn (1st/2nd) | 60.3/— | 40.1/41.3 | 51.3/80.0 | 53.8/103.9 | 49.0/79.3 |
| Ligand (protomer A/B) | — | 53.3/62.4 | 88.5/84.1 | 45.6/65.8 | 60.3/75.5 |
| Water | 49.1 | 45.0 | 40.8 | 32.3 | 31.6 |
| R.m.s. deviations | |||||
| Bond lengths (Å) | 0.005 | 0.005 | 0.005 | 0.006 | 0.005 |
| Bond angles (°) | 1.362 | 1.373 | 1.356 | 1.458 | 1.393 |