Table 1.
Data collection, processing and refinement statistics*
| Structure | hE3 | G194C-hE3 | P453L-hE3 | R447G-hE3 | R460G-hE3 | I445M-hE3 | G426E-hE3 |
|---|---|---|---|---|---|---|---|
| PDB ID | 6I4Q | 6I4P | 6I4Z | 6I4S | 6I4R | 6I4T | 6I4U |
| Data collection and processing | |||||||
| Wavelength (Å) | 0.9184 | 0.9184 | 0.9184 | 0.9184 | 0.9184 | 0.9184 | 0.9184 |
| Resolution range (Å) | 46.00–1.75 (1.85–1.75) |
42.98–1.60 (1.69–1.60) |
45.82–2.34 (2.43–2.34) |
45.51–1.75 (1.81–1.75) |
46.11–1.44 (1.52–1.44) |
45.6–1.82 (1.93–1.82) |
42.56–1.84 (1.95–1.84) |
| Space group | P 21 21 2 | P 21 21 2 | P 1 | P 21 21 2 | P 21 21 2 | P 21 21 2 | P 21 21 2 |
| Unit cell parameters a, b, c (Å) |
119.41, 169.94, 61.56 | 119.49, 169.42, 61.87 | 55.56, 123.39, 158.41 | 117.27, 169.04, 60.85 | 118.38, 169.64, 62.01 | 118.92, 169.00, 60.83 | 118.74, 168.66, 61.04 |
| α, β, γ (°) | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 | 106.0, 91.3, 90.0 | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 |
| Total reflections | 827 399 (127246) |
1 051 475 (141600) | 817 849 (38849) |
800 678 (130782) |
1 487 502 (226718) |
716 118 (110546) |
711 417 (114374) |
| Unique reflections | 125 138 (19837) | 162 966 (23841) | 164 477 (10787) | 121 942 (19452) | 225 933 (34983) | 108 394 (16652) | 106 853 (16793) |
| Completeness (%) | 98.1 (97.4) | 97.4 (89.1) | 96.6 (85.6) | 99.1 (98.9) | 99.0 (95.5) | 98.5 (94.5) | 99.2 (97.5) |
| I/σI | 10.72 (0.55) | 11.26 (0.57) | 7.45 (1.22) | 14.49 (1.49) | 12.12 (0.62) | 11.05 (1.39) | 13.27 (1.24) |
| Wilson B-factor (Å2) | 40.24 | 33.73 | 40.21 | 29.41 | 28.65 | 36.4 | 35.85 |
| CC1/2 (%) | 99.9 (63.2) | 99.9 (66.9) | 99.3 (60.2) | 99.9 (69.0) | 99.9 (59.7) | 99.9 (84.0) | 99.9 (80.7) |
| Refinement | |||||||
| Reflections used in refinement | 124 949 | 162 789 | 164 476 | 121 929 | 225 005 | 108 233 | 106 812 |
| Reflections used for R-free | 2071 | 2085 | 2465 | 2099 | 2348 | 2093 | 2094 |
| R-work | 0.2052 | 0.1873 | 0.2272 | 0.1784 | 0.1714 | 0.1909 | 0.1838 |
| R-free | 0.2238 | 0.2115 | 0.2490 | 0.1944 | 0.1888 | 0.2103 | 0.2006 |
| No. of non-H atoms | 7904 | 7990 | 29 093 | 8056 | 8292 | 7732 | 7719 |
| Protein | 7183 | 7224 | 28 082 | 7164 | 7200 | 7159 | 7205 |
| Ligands | 184 | 179 | 559 | 156 | 179 | 162 | 167 |
| Water | 537 | 587 | 452 | 736 | 913 | 411 | 347 |
| RMS (bonds) (Å) | 0.012 | 0.012 | 0.012 | 0.009 | 0.006 | 0.006 | 0.006 |
| RMS (angles) (°) | 1.19 | 1.28 | 1.26 | 1.35 | 1.23 | 1.16 | 1.15 |
| Ramachandran favored (%) | 98.21 | 98.63 | 97.93 | 98.42 | 98.31 | 98.10 | 98.42 |
| Ramachandran allowed (%) | 1.79 | 1.37 | 2.07 | 1.58 | 1.69 | 1.90 | 1.58 |
| Ramachandran outliers (%) | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| Rotamer outliers (%) | 1.43 | 2.18 | 3.76 | 1.30 | 1.42 | 2.48 | 2.07 |
| Average B-factor | 49.15 | 42.17 | 58.35 | 28.28 | 30.43 | 43.31 | 41.50 |
| Macromolecules | 49.01 | 41.96 | 58.64 | 27.67 | 29.49 | 43.47 | 41.66 |
| Ligands | 61.36 | 47.45 | 54.40 | 34.68 | 32.45 | 42.84 | 41.59 |
| Solvent | 46.84 | 43.15 | 45.04 | 32.83 | 37.50 | 40.73 | 38.11 |
| Number of TLS groups | 15 | 12 | 53 | 13 | 12 | 16 | 9 |
| Molprobity results | |||||||
| Clashscore | 0.88 (99th percentile) |
2.62 (99th percentile) |
8.13 (97th percentile) |
2.66 (99th percentile) |
2.22 (99th percentile) |
2.65 (99th percentile) |
3.18 (98th percentile) |
| Molprobity score | 0.89 (100th percentile) |
1.31 (96th percentile) |
1.90 (94th percentile) |
1.14 (99th percentile) |
1.11 (98th percentile) |
1.35 (97th percentile) |
1.35 (98th percentile) |
*Statistics for the highest-resolution shell are shown in parentheses.