Table 3.
Data collection and refinement statistics
| L1‐Native | L1‐Capt | L1‐Mox | L1‐PenG | L1‐Mero | L1‐Imip | L1‐E | L1‐Mox‐Cd‐E | L1‐Mox‐Cu‐E | |
|---|---|---|---|---|---|---|---|---|---|
| Wavelength, Å | 0.97918 | 0.979226 | 0.97919 | 0.91916 | 0.97919 | 0.97935 | 0.97911 | 0.97911 | 0.97911 |
| X‐ray source | SBC‐19ID | SBC‐19ID | SBC‐19BM | SBC‐19BM | SBC‐19BM | SBC‐19BM | SBC‐19BM | SBC‐19BM | SBC‐19BM |
| Resolution limit, Å | 48.6–1.70 (1.73–1.70) | 46.2–1.40 (1.42–1.40) | 35.8–1.52 (1.55–1.52) | 34.3–1.65 (1.68–1.65) | 35.9–1.98 (2.01–1.98) |
34.3–1.90 (1.93–1.90) |
41.2–1.80(1.83–1.80) | 43.4–1.60 (1.63–1.60) | 46.1–2.38 (2.42–2.38) |
| Space group | P21 | P6422 | P6422 | P6422 | P6422 | P6422 | P6422 | P6422 | P6422 |
| Unit cell (a, b, c, α, β, γ, Å, °) |
68.03, 97.23, 91.73, β = 105.6 |
a = 104.53, c = 98.72 | a = 103.92, c = 98.93 | a = 104.76, c = 98.43 | a = b = 104.41, c = 98.85 | a = b = 104.84, c = 98.63 | a = b = 104.47, c = 99.04 |
a = b = 104.34, c = 98.98 |
a = b = 104.23, c = 98.79 |
| # molecules in ASU | 4 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 |
| Unique reflections | 122,234 (6033) | 63,060 (3071) | 48,271 (1818) | 38,907 (1892) | 22,788 (1101) | 26,020 (1258) | 29,676 (1215) | 42,294 (1952) | 13,193 (638) |
| Multiplicity | 5.9 (5.8) | 9.6 (4.8) | 17.3/5.3) | 20.8 (16.0) | 20.5 (17.6) | 20.2 (20.4) | 14.6 (6.7) | 19.1 (9.1) | 7.4/ (7.1) |
| Completeness, % | 96.6 (96.2) | 99.9 (98.5) | 98.4 (75.2) | 100 (100) | 100 (100) | 100 (100) | 98.7 (83.2) | 99.6 (94.0) | 99.7 (100) |
| Mean I/sigma | 23.1 (2.4) | 26.3 (1.1) | 33.4 (1.6) | 44.7 (4.0) | 41.0 (4.4) | 40.9 (6.3) | 31.0 (0.67) | 31.3 (1.5) | 11.9 (2.4) |
| Wilson B‐factor, Å2 | 26.7 | 19.8 | 13.7 | 18.5 | 29.1 | 23.9 | 35.5 | 19.3 | 35.7 |
| R‐merge | 0.122 (0.843) | 0.104 (0.928) | 0.095 (0.980) | 0.083 (0.943) | 0.110 (0.974) | 0.109 (0.692) | 0.119 (0.898) | 0.138 (0.901) | 0.181/0.667 |
| cc1/2 (highest resolution shell) | 0.735 | 0.525 | 0.631 | 0.894 | 0.929 | 0.966 | 0.552 | 0.593 | 0.837 |
| R work/R free | 0.167/0.198 | 0.145/0.167 | 0.128/0.161 | 0.159/0.182 | 0.172/0.202 | 0.171/0.208 | 0.206/0.234 | 0.159/0.177 | 0.192/0.235 |
| Protein residue ranges | A: 23–287, B: 23–288, C: 24–287, D: 23–288 | A: 22–290 | A: 23–288 | A: 23–288 | A: 23–288 | A: 23–288 | A: 23–288 | A: 23–288 | A: 23–288 |
| Other atoms (water/the rest) | 660/44 | 291/60 | 291/44 | 222/77 | 148/43 | 222/23 | 252/36 | 61/35 | |
| RMS bonds/angle | 0.007/0.851 | 0.005/0.820 | 0.005/0.808 | 0.005/1.20 | 0.006/0.804 | 0.006/0.780 | 0.006/0.849 | 0.006/0.845 | 0.002/0.581 |
| Ramachandran favored/outlier, % | 97.1/0.0 | 96.3/0.0 | 96.6/0.0 | 95.8/0.0 | 95.8/0.0 | 97.0/0.0 | 96.2/0.0 | 97.7/0.0 | 96.2/0.0 |
| Mean B‐factor, Å2 protein/ligand/water |
34.9 34.5/44.2/38.4 |
24.1 22.4/36.5/33.9 |
18.1 16.1/20.8/32.0 |
23.5 21.6/51.4/32.6 |
33.8 33.5/40.2/37.1 |
26.8 26.0/39.0/32.6 |
42.3 |
23.2 23.4/31.2/33.1 |
36.5 36.2/53.7/37.2 |
| http://firstglance.jmol.org/fg.htm?mol=PDBID | 6U0Y | 6U10 | 6U13 | 6U0Z | 6UAH | 6UAF | 6UA1 | 6UAC | 6U2Z |
Statistics for the highest resolution shell are shown in parentheses.