Table 1.
Data processing and refinement statistics.
| HAP-zymo1 | HAP-zymo2 | HAP-zymo3 | |
|---|---|---|---|
|
| |||
| Data processinga | |||
| Space group | C2 | C2 | C2 |
| Unit cell parameters | |||
| a, b, c (Å) α, β, γ (°) | 122.9, 69.3, 73.3 | 122.6, 69.7, 73.0 | 122.2, 69.9, 73.3 |
| 90.0, 126.1, 90.0 | 90.0, 126.1, 90.0 | 90.0, 125.7, 90.0 | |
| Temperature (K) | 100 | 100 | 100 |
| Wavelength (Å) | 1.54182 | 1.54182 | 1.54182 |
| Resolution range (Å) | 35.0–2.0 (2.1–2.0) | 36.0–2.5 (2.6–2.9) | 29.0–2.9 (3.0–2.9) |
| Rmergeb (%) | 8.0 (110.2) | 10.3 (160.3) | 11.8 (96.0) |
| Completeness (%) | 99.2 (99.7) | 98.4 (97.9) | 97.4 (96.8) |
| Mean I/σ(I) | 10.9 (1.2) | 13.12 (1.2) | 12.15 (1.7) |
| Total reflections | 123585 (16568) | 65010 (7129) | 41682 (3932) |
| Unique reflections | 33708 (4599) | 17267 (1890) | 11027 (1033) |
| Redundancy | 3.7 (3.6) | 3.8 (3.7) | 3.8 (3.8) |
| Refinement statistics | |||
| Resolution range (Å) | 35.0 – 2.0 | 36.0 – 2.5 | 29.0 – 2.90 |
| Working set: no. of reflections | 32021 | 16407 | 10474 |
| Rfactor (%) | 18.31 | 19.18 | 18.43 |
| Test set: no. of reflections | 1686 | 864 | 552 |
| Rfree (%) | 23.64 | 24.83 | 25.05 |
| Protein atoms | 3088 | 3021 | 2988 |
| Water molecules | 349 | 118 | 27 |
| Geometry statistics r.m.s.d. | |||
| Bond distance (Å) | 0.012 | 0.012 | 0.014 |
| Bond angle (°) | 1.6 | 1.9 | 1.7 |
| Ramachandran plot (%) | |||
| Favored region | 96.7 | 95.2 | 95.3 |
| Allowed regions | 99.7 | 99.7 | 99.7 |
| Outlier | 0.26 | 0.27 | 0.27 |
| PDB code | 6KUB | 6KUC | 6KUD |
a
Values in parentheses correspond to highest resolution shell.
b
Rmerge = ∑|I – 〈I〉 |∑ I where I is the observed integrated intensity, 〈I〉 is the average integrated intensity obtained from multiple measurements, and the summation is over all observed reflections.