Table 1.
Crystallographic Statistics
| Data Set | yPih128–184 | SeMetTah1 SRMEEVD Pih1187–344 | Spagh120–255 SRMEEVD | Spagh265–380 SRMEEVD | SeMet mPih11–200 ELDpSDDEF | mPih147–179 SELDpSDDEF | mPih147–179 SO4 |
|---|---|---|---|---|---|---|---|
| a (Å) | 39.75 | 56.01 | 52.05 | 63.57 | 49.90 | 50.22 | 69.86 |
| b (Å) | 48.29 | 78.38 | 59.12 | 96.51 | 61.67 | 67.73 | 50.14 |
| c (Å) | 96.28 | 98.79 | 65.86 | 52.09 | 114.26 | 104.02 | 35.18 |
| α, β, γ (Å) | 90, 90, 90 | 90, 90, 90 | 63.42, 67.5, 82.43 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 103.21, 90 |
| Space group | P21 | C 2 2 21 | P 1 | P 21 21 21 | P 21 21 21 | P 21 21 21 | C 1 2 1 |
| Wavelength (Å) | 1.03666 | 1.5419 | 0.9200 | 0.9200 | 0.9795 | 0.92 | 1.54187 |
| Resolution limit (Å) | 50–2.03 (2.08–2.03) |
39.2–2.11 (2.16–2.11) | 54.8–2.54 (2.61–2.54) | 48.5–3.0 (3.08–3.0) | 54.7–3.06 (3.14–3.06) | 56.76–3.3 (3.48–3.3) | 34.25–2.1 (2.16-2.1) |
| Number of observations | 23,130 (1,520) | 12,533 (623) | 20,092 (1,479) | 6,373 (469) | 68,364 (6,356) | 66,348 (5,693) | 29,158 (6,845) |
| Completeness (%) | 97.9 (87.6) | 97.4 (67.3) | 94.0 (94.1) | 94.3 (94.6) | 90.1 (56.4) | 99.6 (99.8) | 98.1 (96.4) |
| Multiplicity | 3.0 (2.3) | 56.6 (3.0) | 2.7 (2.7) | 3.3 (3.4) | 10.8 (4.3) | 11.7 (12.5) | 4.3(4.1) |
| Rmerge (%) | 0.071 (0.360) | 0.048 (0.210) | 0.096 (0.358) | 0.080 (0.510) | 0.12 (0.519) | 0.168 (0.595) | 0.076 (0.173) |
| Rpim(I) (%) | 0.061 (0.0354) | 0.006 (0.133) | 0.082 (0.344) | 0.058 (0.362) | 0.042 (0.303) | 0.056 (0.207) | 0.046 (0.176) |
| Mean I/σI | 9.7 (2.2) | 83.7 (5.7) | 8.1 (2.0) | 12.5 (2.0) | 15.4 (2.5) | 12.8 (4.7) | 22.7(14.9) |
| Refinement | |||||||
| Resolution Range (Å) | 50–2.03 | 39.2–2.11 | 54.8–2.6 | 48.5–3.0 | 54.7–3.06 | 56.76–3.3 | 34.25–2.1 |
| Rcryst | 0.1855 | 0.1688 | 0.2403 | 0.2414 | 0.224 | 0.2135 | 0.1278 |
| Rfree | 0.2367 | 0.2101 | 0.2671 | 0.2913 | 0.2814 | 0.3055 | 0.1826 |
| No. protein atoms | 2,770 | 1,624 | 3,923 | 1,786 | 2,043 | 1,778 | 1,024 |
| No. ligand atoms | 12 | 6 | 6 | 0 | 0 | 0 | 21 |
| No. solvent atoms | 249 | 89 | 80 | 12 | 0 | 15 | 178 |
| Mean B-factor (Å) | 37.13 | 23.5 | 43.7 | 63.2 | 66.9 | 16.1 | 13.7 |
| Rmsd bond lengths (Å) | 0.010 | 0.005 | 0.005 | 0.003 | 0.011 | 0.01 | 0.007 |
| Rmsd bond angles (°) | 1.04 | 0.913 | 0.751 | 0.671 | 1.84 | 1.3 | 1.02 |
| Ramachandran statistics (%) | |||||||
| Favored | 96.2 | 98.4 | 99.2 | 95 | 83.9 | 80.8 | 98.5 |
| Allowed | 3.8 | 1.6 | 0.8 | 5.0 | 12 | 17.9 | 0 |
| Outlier | 0 | 0 | 0 | 0 | 4.1 | 1.3 | 1.5 |
Highest resolution shell in parentheses.