TABLE 2.
Data collection and refinement for D81C, W136E HexPPs, and F117E OPPs mutants
| Statistics | D81C | W136E | F117E OPPs |
|---|---|---|---|
| Data collection statisticsa | |||
| Beam line | BL12B2, SPring-8 | Cu Kα radiation | Cu Kα radiation |
| Wavelength (Å) | 1.0000 | 1.5418 | 1.5418 |
| Space group | P3121 | P3121 | I422 |
| Unite cell dimensions (Å) | a = b = 92.49, c = 122.62 | a = b = 92.53, c = 127.19 | a = b = 151.51, c = 54.61 |
| Resolution range (Å) | 50-2.4 (2.49-2.40) | 50-2.7 (2.8-2.7) | 50-2.8 (2.9-2.8) |
| Total observations | 179,327 (17,723) | 79,446 (7,627) | 59,883 (2166) |
| Unique observations | 24,259 (2,365) | 17,750 (1,743) | 9.443 (907) |
| Completeness (%) | 99.9 (100.0) | 99.8 (99.9) | 99.0 (99.3) |
| Rmerge (%) | 6.3 (40.9) | 8.7 (49.6) | 6.4 (52.6) |
| Avg I/σ(I) | 31.8 (5.4) | 17.9 (3.1) | 27.5 (4.2) |
| Refinement statisticsb | |||
| Reflections | 23,468 (2,202) | 15,209 (1,648) | 8,732 (892) |
| R/Rfree (%) | 24.0/29.7 | 24.8/32.2 | 21.8/27.3 |
| Root mean square deviation from ideal geometry | |||
| Bonds (Å) | 0.0065 | 0.0083 | 0.0084 |
| Angles (°) | 1.08 | 1.14 | 1.25 |
| No. of nonhydrogen atoms/avg B factor (Å2) | |||
| Monomer A | 2,238/39.6 | 2,235/42.4 | 2,216/55.6 |
| Monomer B | 2,224/71.0 | 2,235/76.3 | |
| Water | 394/56.9 | 168/39.7 | 287/65.0 |
a
Numbers in parentheses are for the highest resolution shell.
b
All positive reflections are used in the refinement.