Table 1.
Data collection and refinement statistics.
| (A) Data collection statistics | ||
| Resolution (Å) | 29.8– 2.9 | |
| Wavelength (Å) | 1.072 | |
| Space Group | P213 | |
| Cell (Å) | a = 123.13 b = 123.13; c = 123.13 | |
| Completeness (%) (last shell) | 100 (3.0-2.9:96.8) | |
| Redundancy | 10.79 (11.01) | |
| I/σI | 14.8 (2.50) | |
| Rmerge (%)b | 7.3 (60.5) | |
| (B) Refinement statistics | ||
| Resolution range (Å) | 19.9-2.9 | |
| R (%)c | 22.6 | |
| Rfree (%)d | 25.4 | |
| rms bonds (Å) | 0.009 | |
| rms angles (°) | 1.21 | |
| Number of water molecules | 0 | |
| Number of protein atoms | 1981 (254 AA residues) | |
| Ramachandran analysis (%) | ||
| Most favored | 89.4 | |
| Allowed | 10.6 | |
| PDB ID | 3F1W | |
a
Values in parentheses relate to the highest resolution shell.
b
Rmerge = Σ|I| - 〈I〉/ΣI, where I is the observed intensity, and 〈I〉 is the average intensity obtained from multiple observations of symmetry-related reflections after rejections.
c
R = Σ∥Fo| - |Fc∥/Σ|Fo|, where Fo and Fc are the observed and calculated structure factors, respectively.
d
Rfree is defined by Brunger (38).