Extended Data Table 1. X-ray crystallographic data collection and refinement statistics.
Values in parentheses denote the highest resolution shell.
| Dataset | Native | SeMet | Iridium hexammine | 1–2 mismatch | 1–3 mismatch |
|---|---|---|---|---|---|
| Cas9 | H840A | H840A | H840A | D10A/H840A | D10A/H840A |
|
| |||||
| DNA | target strand 1 + non-target strand 1 (product) | target strand 1 + non-target strand 1 (product) | target strand 1 + non-target strand 1 (product) | target strand 2 MM + target strand 1 (distal) + non-target strand 2 MM | target strand 3 MM + target strand 1 (distal) + non-target strand 3 MM |
| X-ray source | SLS PXIII | SLS PXI | SLS PXIII | SLS PXI | SLS PXI |
| Space group | C2 | C2 | C2 | C2 | C2 |
| Cell dimensions | |||||
| a, b, c(Å) | 177.7, 68.1, 188.2 | 178.0, 68.1, 188.2 | 178.3, 66.5, 186.5 | 177.78, 66.82, 186.83 | 180.2, 68.07, 190.26 |
| α, β, γ (°) | 90.0, 111.2, 90.0 | 90.0, 11.3, 90.0 | 90.0, 110.7, 90.0 | 90.0, 111.39, 90.0 | 90.0, 111.37, 90.0 |
| Wavelength (Å) | 1.00000 | 0.97965 | 1.10501 | 1.00000 | 1.00000 |
| Resolution (Å)* | 48.15–2.59 (2.69–2.59) | 48.12–2.81 (2.91–2.81) | 47.5–3.30 (3.39–3.30) | 47.49–2.37 (2.46–2.37) | 48.35–2.40 (2.49–2.40) |
| Rsym (%)* | 10.7 (74.6) | 16.1 (78.4) | 13.5 (62.2) | 9.73 (80.59) | 8.97 (36.87) |
| Rpim (%)* | 4.4 (31.4) | 5.3 (31.2) | 5.5 (25.4) | 4.0 (33.7) | 4.1 (25.6) |
| I/σI* | 16.3 (2.4) | 11.1 (2.2) | 14.6 (4.2) | 16.5 (2.2) | 15.3 (4.0) |
| Completeness (%)* | 99.3 (93.5) | 99.5 (96.1) | 99.5 (99.0) | 99.1 (91.5) | 99.9 (100.0) |
| Redundancy* | 6.8 (6.3) | 9.8 (6.1) | 7.0 (6.9) | 6.8 (6.3) | 6.6 (6.7) |
| Refinement | |||||
| Resolution (Å) | 48.15–2.59 | 47.49–2.37 | 48.35–2.40 | ||
| No. reflections | 126432 | 160249 | 164018 | ||
| Rwork/Rfree | 0.221 / 0.249 | 0.209 / 0.245 | 0.216 / 0.247 | ||
| No. atoms | |||||
| Protein | 10686 | 10712 | 10712 | ||
| Nucleic acid | 2526 | 2503 | 2447 | ||
| Ion | 8 | 8 | 8 | ||
| Water | 396 | 695 | 758 | ||
| B-factors | |||||
| mean | 45.4 | 42.1 | 41.3 | ||
| Protein | 45.6 | 41.7 | 41.2 | ||
| Nucleic acid | 46.4 | 46.3 | 43.5 | ||
| Ion | 29.8 | 22 | 27.3 | ||
| Water | 33.5 | 33.2 | 35.8 | ||
| R.m.s. deviations | |||||
| Bond lengths (Å) | 0.003 | 0.004 | 0.003 | ||
| Bond angles (°) | 0.78 | 0.82 | 0.69 | ||
| Ramachandran plot | |||||
| % favoured | 96.0 | 97.0 | 96.0 | ||
| %allowed | 4.0 | 3.0 | 4.0 | ||
| % outliers | 0.0 | 0.0 | 0.0 | ||
| Molprobity | |||||
| Clashscore | 8.6 | 7.1 | 5.8 | ||
*
Values in parentheses denote highest resolution shell