Table 1.
Crystallographic data collection and refinement statistics
| Protein | Se-Met |
WT | Asp235Ala | Gly241Glu | |||
|---|---|---|---|---|---|---|---|
| Inflection point | Peak | Low remote | High remote | ||||
| Beamline | AS MX1 | AS MX1 | AS MX1 | AS MX1 | AS MX1 | AS MX1 | AS MX2 |
| Data collection statistics | |||||||
| Space group | P212121 | P212121 | P212121 | P212121 | P212121 | P212121 | P212121 |
| Unit cell dimensions (Å) |
a = 28.6 b = 92.1 c = 93.3 |
a = 28.7 b = 92.6 c = 94.1 |
a = 46.6 b = 58.5 c = 61.9 |
||||
| Resolution (Å)a | 1.48 (1.53–1.48) | 2.07 (2.14–2.07) | 1.89 (1.96–1.89) | ||||
| Total reflections | 99,311 | 99,689 | 100,670 | 16,1549 | 599,785 (52,161) | 220,700 (20,864) | 183,488 (18,001) |
| Unique reflections | 20,597 | 20,608 | 20,709 | 35,642 | 42,131 (4135) | 15,930 (1505) | 14,037 (1355) |
| Completeness (%) | 99.9 (99.9) | 97.3 (97.7) | 99.5 (96.1) | ||||
| Rmerge | 0.05 (1.20) | 0.14 (0.72) | 0.09 (1.50) | ||||
| Rpim | 0.01 (0.34) | 0.03 (0.019) | 0.02 (0.42) | ||||
| Average I/σ | 36.3 (2.1) | 19.5 (4.0) | 18.9 (2.4) | ||||
| Multiplicity | 14.2 (12.6) | 13.9 (13.9) | 13.1 (13.1) | ||||
| CC½ | 1 (0.75) | 1.0 (0.91) | 1.0 (0.78) | ||||
| Refinement statistics | |||||||
| Rwork | 0.18 (0.25) | 0.25 (0.28) | 0.20 (0.29) | ||||
| Rfree | 0.20 (0.28) | 0.27 (0.34) | 0.24 (0.31) | ||||
| # Protein residues | 198 | 193 | 125 | ||||
| # Solvent molecules | 180 | 226 | 81 | ||||
| RMS (bonds) (Å) | 0.012 | 0.005 | 0.004 | ||||
| RMS (angles) (o) | 1.2 | 0.8 | 0.8 | ||||
| Ramachandran favoured (%) | 99.5 | 98.9 | 97.5 | ||||
| Ramachandran outliers (%) | 0 | 0 | 0 | ||||
| Average B-factors (Å2) | 29.3 | 26.1 | 41.78 | ||||
a
Values in parentheses are for the highest resolution shell.