Table 1 Data collection and refinement statistics.
SeMet-GtrB* | GtrB | GtrB (F215A) | GtrB (WO4) | |
|---|---|---|---|---|
Wavelength (Å) | 0.979 | 0.979 | 0.979 | 1.02 |
Resolution range (Å) | 46.79–3.21 (3.40–3.10) | 19.99–3.194 (3.308–3.194) | 40.79–3.0 (3.107–3.0) | 37.82–4.498 (4.658–4.498) |
Space group | C 2 | C 2 | C 2 | C 2 |
Unit cell | ||||
a | 155.866 | 157.331 | 154.159 | 155.858 |
b | 138.771 | 137.518 | 142.263 | 141.618 |
c | 101.048 | 101.448 | 102.024 | 101.463 |
β | 98.249 | 98.5 | 97.158 | 97.99 |
Total reflections | 863,961 (105,225) | 260,786 (24,889) | 182,341 (17,880) | 98,386 (9,396) |
Unique reflections | 38,430 (4,716) | 35,029 (3,408) | 43,375 (4,247) | 13,024 (1,282) |
Multiplicity | 22.5 (22.3) | 7.4 (7.3) | 4.2 (4.2) | 7.6 (7.3) |
Completeness (%) | 98.8 (99.3) | 98.0 (97.0) | 98.0 (98.0) | 99.0 (99.0) |
Mean I/sigma(I) | 21.5 (1.2) | 12.84 (1.32) | 17.65 (0.99) | 7.81 (2.32) |
Wilson B-factor | 105.4 | 125.7 | 112.6 | 195.8 |
R merge | 0.123 (3.55) | 0.089 (1.32) | 0.045 (1.30) | 0.180 (1.71) |
CC1/2 | 0.997 (0.519) | 0.999 (0.684) | 0.997 (0.692) | 0.998 (0.763) |
R work | — | 0.220 (0.321) | 0.249 (0.389) | — |
R free | — | 0.279 (0.374) | 0.276 (0.415) | — |
Number of non-hydrogen atoms | — | 9,254 | 9,243 | — |
Macromolecules | — | 9,150 | 9,139 | — |
Ligands | — | 104 | 104 | — |
RMS (bonds) | — | 0.009 | 0.004 | — |
RMS (angles) | — | 1.19 | 0.54 | — |
Ramachandran favoured (%) | — | 90 | 94 | — |
Ramachandran outliers (%) | — | 0.86 | 0.52 | — |
Clashscore | — | 14.95 | 5.77 | — |
