Table 1.
Data collection and refinement statistics for rHC1
| WT | D298A | |
|---|---|---|
| Protein Data Bank code | 6FPY | 6FPZ |
| Wavelength | 0.92 Å | 0.92 Å |
| Resolution rangea | 71–2.3 (2.4–2.3) | 56.8–2.2 (2.3–2.2) |
| Space group | P 42 | P 42 |
| Unit cell | 158.8, 158.8, 65.4, 90, 90, 90 | 159.7, 159.7, 65.79, 90, 90, 90 |
| Total reflections | 455,794 (45,882) | 312,045 (26,776) |
| Unique reflections | 69,109 (6862) | 83,837 (8233) |
| Multiplicity | 6.6 (6.7) | 3.7 (3.3) |
| Completeness (%) | 91.94 (87.58) | 94.27 (88.13) |
| Mean I/σI | 8.02 (1.88) | 10.93 (2.05) |
| Wilson B-factor | 37.46 | 34.70 |
| Rmerge | 0.1432 (0.8002) | 0.06619 (0.4731) |
| Rmeas | 0.1554 (0.8681) | 0.07734 (0.5596) |
| Rpim | 0.05991 (0.3337) | 0.03928 (0.2917) |
| CC½ | 0.994 (0.523) | 0.995 (0.478) |
| CC* | 0.998 (0.829) | 0.999 (0.804) |
| Reflections used in refinement | 63,610 (6027) | 79,667 (7405) |
| Reflections used for Rfree | 3194 (306) | 3983 (347) |
| Rwork | 0.2317 (0.3810) | 0.2174 (0.3701) |
| Rfree | 0.2605 (0.4195) | 0.2475 (0.3641) |
| CCwork | 0.953 (0.726) | 0.954 (0.730) |
| CCfree | 0.946 (0.696) | 0.948 (0.768) |
| Number of non-hydrogen atoms | 9702 | 10,106 |
| Macromolecules | 9319 | 9335 |
| Ligands | 38 | 58 |
| Solvent | 345 | 713 |
| Protein residues | 1201 | 1196 |
| RMSD | ||
| Bonds | 0.004 | 0.003 |
| Angles | 1.03 | 0.92 |
| Ramachandran (%) | ||
| Favored | 97.65 | 98.15 |
| Allowed | 2.27 | 1.85 |
| Outliers | 0.08 | 0.00 |
| Rotamer outliers (%) | 1.20 | 1.00 |
| Clashscore | 1.78 | 1.71 |
| Average B-factor | 49.67 | 45.75 |
| Macromolecules | 49.92 | 45.76 |
| Ligands | 62.82 | 71.64 |
| Solvent | 41.55 | 43.54 |
| Number of TLS groups | 8 | 6 |
a Statistics for the highest-resolution shell are shown in parentheses.