Table II.
Data Collection Statistics and Refinement Statistics
| a. Data collection statistics | |
| Space group | P1 |
| Unit cell dimensions | a = 66.43 Å, b = 68.95 Å, c = 95.65 Å |
| α = 92.41°, β = 99.79°, γ = 98.43° | |
| Resolution range (Å) | 25.0–2.02 (2.09–2.02) |
| Observed reflections | 153,093 |
| Unique reflections | 102,062 |
| Completeness (%) | 95 (79.9) |
| I/σ(I) | 23.2 (4.3) |
| Rmerge | 5.8% (28.8%) |
| b. Refinement statistics | |
| Resolution range (Å) | 25.0–2.02 |
| Rwork/Rfree (%)a | 18.1/21.8 |
| No. of protein atoms | 13,226 |
| No. of water molecules | 670 |
| No. of Mg2+ ions | 6 |
| No. of Cl− ions | 12 |
| Average B factor (Å2) | |
| Protein | 26.9 |
| Water | 26.9 |
| Mg2+ | 33.6 |
| Cl− | 29.2 |
| Rms deviations | |
| Bond length (Å) | 0.009 |
| Bond angles (°) | 1.21 |
| Residues in regions of Ramachandran plot | |
| Most favored (%) | 88.0 |
| Additionally allowed (%) | 11.4 |
| Generously allowed (%) | 0.6 |
a
Rwork = Σhkl||Fobs| − |Fcalc||/Σhkl |Fobs|, where the crystallographic R-factor was calculated with 95% of the data used in the refinement; Rfree = the crystallographic R-factor based on 5% of the data withheld from the refinement for cross validation.