Table 1. Data collection and refinement statistics.
| Crystal name | Wild-type-crystal | Se-Met-crystal |
|---|---|---|
| Unit cell | ||
| Space group | P212121 | P212121 |
| A, b, c (Å) | a = 66.434; b = 78.287; c = 114.187 | a = 68.293; b = 80.888; c = 116.558 |
| Α, β, γ (°) | α = β = γ = 90.00 | α = β = γ = 90.00 |
| Molecule/asu | 2 | 2 |
| Wavelength (Å) | 0.9791 | 0.9791 |
| Resolution range (Å) | 50−2.7 (2.8−2.7) | 50−2.9 (3.00−2. 9) |
| No. of unique reflections | 18,642 | 14,858 |
| Redundancy | 3.8(3.7)a | 14.3(14.5)a |
| Rsym (%)b | 6.2(29.6)a | 8.0 (70.6)a |
| I/σ | 20.03 (8.00)a | 47.00(4.20)a |
| Completeness (%) | 98.64 (97.01)a | 97.4 (83.9)a |
| Refinement | ||
| Resolution range (Å) | 46.1 ~ 2.7 | |
| Rcrystal (%)c | 23.85 (29.88) | |
| Rfree (%)d | 27.77 (37.03) | |
| RMSDbond (Å) | 0.005 | |
| RMSDangle(°) | 0.94 | |
| Number of non-hydrogen atoms | 3902 | |
| macromolecules | 3888 | |
| protein residues | 503 | |
| Ligands | 5 | |
| Water | 9 | |
| Residues in (%) | ||
| Ramachandran favored | 97 | |
| Ramachandran allowed | 3 | |
| Ramachandran outliers | 0 | |
| Clashscore | 8.42 | |
| Average B factor (Å2) of | ||
| Chain A | 69.310 | |
| Chain B | 69.310 | |
| Solvent | 68.203 | |
athe highest resolution shell;
b
;
c
;
dRfree, calculated the same as Rcrystal, but from a test set containing 5% of data excluded from the refinement calculation.