Table 1 Statistics of data collection and refinement.
Structure | Cry78Aa13-359 (7Y78) | Cry78Aa155-359 (7Y79) |
|---|---|---|
Space group | P 2 21 21 | C2 |
Unit cell (Å,°) | 66.94 132.74 314.68 | 65.96 76.00 89.03 |
90.00 90.00 90.00 | 90.00 111.42 90.00 | |
Wavelength (Å) | 0.9789 | 0.9785 |
Resolution (Å) | 45~2.90 | 45~2.32 |
(2.97~2.90) | (2.40~2.32) | |
Rmerge (%) | 10.2 (70.2) | 8.8 (72.2) |
Rpim (%) | 4.3 (29.2) | 3.7 (29.8) |
I/σ(I) | 12.6 (2.7) | 13.6 (2.7) |
Completeness (%) | 99.7 (93.3) | 99.6 (97.2) |
Number of measured reflections | 415,436 (28,593) | 118,326 (11,549) |
Number of unique reflections | 63,102 (4303) | 17,763 (1724) |
Redundancy | 6.6 (6.6) | 6.7 (6.7) |
Wilson B factor (Å2) | 54.4 | 41.1 |
Rwork /Rfree (%) | 27.92/28.22 | 19.82/24.92 |
Number of atoms | ||
Protein main chain | 5440 | 1532 |
Protein side chain | 5453 | 1571 |
Protein all atoms | 10,893 | 3103 |
Water molecules | 0 | 85 |
Other entities | 20 | 0 |
All atoms | 10,913 | 3188 |
Average B value (Å2) | ||
Protein main chain | 80.6 | 49.1 |
Protein side chain | 83.8 | 52.6 |
Protein all atoms | 82.2 | 50.9 |
Water molecules | 0 | 47.5 |
Other entities | 71.4 | 0 |
All atoms | 82.2 | 50.8 |
Rms deviations from ideal values | ||
Bonds (Å) | 0.008 | 0.008 |
Angle (°) | 0.727 | 0.848 |
Ramachandran plot statistics (%) | ||
Most favorable | 98.82 | 97.36 |
Additionally allowed | 1.18 | 2.64 |
Generously allowed | 0 | 0 |
Disallowed | 0 | 0 |
