Table 2.
Diffraction data processing and refinement statistics.
| TgoT_Apo | TgoT_RT521_Apo | TgoT_6G12_Apo | TgoT_6G12_Binary | TgoT_6G12_Ternary | TgoT_6G12_Binary_hCTP | |
|---|---|---|---|---|---|---|
| Resolution range | 45.86–2.394 (2.48–2.394) |
43.69–2.35 (2.434–2.35) |
49.53–3.099 (3.21–3.099) |
46.1–2.797 (2.897–2.797) |
48.47–3.15 (3.263–3.15) |
49.74–3.0 (3.107–3.0) |
| Space group | P 21 21 21 | P 21 21 21 | P 21 21 21 | C 1 2 1 | P 21 21 21 | P 21 21 21 |
| Unit cell | 65.06 105.22 152.86 90 90 90 | 70.53 109.85 111.3 90 90 90 | 71.89 110.49 111.77 90 90 90 | 164.49 111.92 74.1 90 110.39 90 | 111.823 112.331 186.518 90 90 90 | 56.21 106.77 231.78 90 90 90 |
| Total reflections | 389,306 (33,918) | 158,299 (14,944) | 132,742 (13,197) | 134,380 (13,082) | 66,626 (3510) | 320,482 (30,357) |
| Unique reflections | 41,950 (3986) | 36,486 (3526) | 16,706 (1621) | 31,062 (3015) | 33,316 (1758) | 28,837 (2829) |
| Multiplicity | 9.3 (8.5) | 4.3 (4.2) | 7.9 (8.1) | 4.3 (4.3) | 2.0 (2.0) | 11.1 (10.7) |
| Completeness (%) | 99.28 (95.65) | 99.08 (97.67) | 99.37 (98.48) | 99.57 (98.11) | 80.49 (43.10) | 99.88 (99.79) |
| Mean I/sigma(I) | 11.45 (0.49) | 7.69 (0.94) | 8.72 (0.82) | 7.18 (0.78) | 17.89 (1.52) | 9.21 (0.53) |
| Wilson B-factor | 72.01 | 57.45 | 101.76 | 79.15 | 88.71 | 109.57 |
| R-merge | 0.1222 (4.034) | 0.09902 (1.565) | 0.193 (2.756) | 0.1749 (1.737) | 0.05693 (0.5029) | 0.2038 (3.171) |
| R-meas | 0.1294 (4.293) | 0.1126 (1.793) | 0.2067 (2.939) | 0.1997 (1.981) | 0.08052 (0.7112) | 0.2136 (3.332) |
| R-pim | 0.042 (1.442) | 0.05237 (0.8555) | 0.07307 (1.008) | 0.09487 (0.9382) | 0.05693 (0.5029) | 0.06285 (1.006) |
| CC1/2 | 0.999 (0.287) | 0.997 (0.486) | 0.998 (0.552) | 0.99 (0.319) | 0.997 (0.53) | 0.998 (0.292) |
| CC* | 1 (0.667) | 0.999 (0.809) | 0.999 (0.843) | 0.997 (0.696) | 0.999 (0.832) | 1 (0.672) |
| Reflections Used in Refinement | 41,845 (3979) | 36,401 (3516) | 16,647 (1619) | 31,027 (3011) | 33,305 (1758) | 28,816 (2825) |
|
Reflections used for R-free |
2096 (199) | 1820 (177) | 834 (81) | 1550 (151) | 1648 (93) | 1442 (141) |
| R-work | 0.2410 (0.4986) | 0.225 (0.3986) | 0.2616 (0.4530) | 0.2308 (0.3985) | 0.2319 (0.3545) | 0.2253 (0.4123) |
| R-free | 0.2618 (0.5556) | 0.2469 (0.4188) | 0.2649 (0.5542) | 0.2422 (0.4173) | 0.2472 (0.3294) | 0.2429 (0.4564) |
| CC(work) | 0.939 (0.387) | 0.944 (0.675) | 0.933 (0.535) | 0.923 (0.517) | 0.951 (0.567) | 0.932 (0.418) |
| CC(free) | 0.939 (0.173) | 0.949 (0.713) | 0.841 (0.435) | 0.919 (0.566) | 0.923 (0.435) | 0.909 (0.530) |
| Number of Non-hydrogen atoms | 6174 | 5759 | 6154 | 6429 | 12,971 | 6535 |
| Macromolecules | 6094 | 5641 | 6150 | 6336 | 12,907 | 6472 |
| Ligands | 23 | 118 | 4 | 13 | 64 | 63 |
| Protein Residues | 742 | 685 | 749 | 721 | 1475 | 737 |
| RMS(bonds) | 0.009 | 0.009 | 0.008 | 0.008 | 0.009 | 0.009 |
| RMS(angles) | 1.29 | 1.28 | 1.15 | 1.23 | 1.37 | 1.24 |
| Ramachandran Favored (%) | 97.54 | 96.75 | 97.05 | 98.04 | 96.80 | 97.26 |
| Ramachandran Allowed (%) | 2.46 | 2.95 | 2.82 | 1.96 | 3.20 | 2.74 |
| Ramachandran Outliers (%) | 0.00 | 0.30 | 0.13 | 0.00 | 0.00 | 0.00 |
| Rotamer Outliers (%) | 3.58 | 2.85 | 1.54 | 3.02 | 0.86 | 3.29 |
| Clashscore | 2.77 | 2.48 | 3.49 | 3.99 | 3.24 | 5.54 |
| Average B-Factor | 100.24 | 95.01 | 140.31 | 90.08 | 104.56 | 128.22 |
| Macromolecules | 100.33 | 95.73 | 140.33 | 90.37 | 104.66 | 127.63 |
| Ligands | 156.24 | 60.15 | 109.55 | 152.13 | 84.25 | 188.89 |
* is mathematically derived from CC1/2 using the relationship CC* = [2 CC1/2/(1 + CC1/2)]1/2 and provides an estimate of the CC that would be obtained between the final merged data set and the unknown true values that they are representing. Statistics for the highest-resolution shell are shown in parentheses.