Table 4.
X-ray diffraction data processing and refinement statistics.
| Statistics | A*30:01/RT313 | A*30:03/RT313 | A*30:03/NP44 | A*30:03/MTB |
|---|---|---|---|---|
| Data processing | ||||
| Space group | P212121 | P212121 | C2 | C2 |
| Cell parameters (Å) | ||||
| a (Å) | 79.27 | 52.26 | 155.74 | 155.82 |
| b (Å) | 72.03 | 72.13 | 79.42 | 79.49 |
| c (Å) | 78.01 | 124.68 | 44.74 | 44.82 |
| α (°) | 90.00 | 90.00 | 90.00 | 90.00 |
| β (°) | 90.00 | 90.00 | 93.74 | 94.04 |
| γ (°) | 90.00 | 90.00 | 90.00 | 90.00 |
| Resolution range (Å) | 50.0–1.5 (1.55–1.50)a | 50.0–2.0 (2.07–2.00) | 50.0–1.4 (1.45–1.40) | 50.0–1.6 (1.66–1.60) |
| Total reflections | 905897 | 237620 | 723559 | 493978 |
| Unique reflections | 71391 | 32751 | 106161 | 72173 |
| Completeness (%) | 99.1 (91.8) | 99.8 (99.9) | 99.3 (99.9) | 99.7 (100.0) |
| Rmerge (%)b | 6.2 (45.9) | 10.3 (58.0) | 6.9 (64.3) | 6.3 (39.2) |
| I/σ | 36.7 (4.4) | 19.3 (3.5) | 28.3 (3.0) | 26.7 (5.4) |
| Refinement | ||||
| Rwork (%)c | 18.82 | 20.23 | 18.17 | 17.94 |
| Rfree (%) | 20.55 | 21.71 | 19.54 | 19.66 |
| RMSD | ||||
| Bond lengths (Å) | 0.013 | 0.008 | 0.008 | 0.013 |
| Bond angles (°) | 1.46 | 1.11 | 1.20 | 1.48 |
| Average B factor (Å2) | 18.95 | 27.98 | 19.07 | 17.33 |
| Ramachandran plot quality | ||||
| Most favored (%) | 98.94 | 98.40 | 98.94 | 99.20 |
| Allowed (%) | 1.06 | 1.60 | 1.06 | 0.80 |
| Disallowed (%) | 0 | 0 | 0 | 0 |
a
Values in parentheses are those for the highest resolution shell.
b
Rmerge = ∑hkl∑i|Ii−〈I〉|∑hkl∑i Ii, where Ii is the observed intensity, and 〈I〉is the average intensity of multiple observations of symmetry-related reflections.
c
R = ∑hkl||Fobs|−k|Fcal||/∑hkl|Fobs|, where Rfree is calculated for a randomly chosen 5% of reflections, and Rwork is calculated for the remaining 95% of reflections used for structure refinement.