TABLE 2.
Summary of data collection and refinement statistics for crystal space group P21
| Parameter | Value(s)a |
|---|---|
| Unit cell dimensions | |
| a (Å) | 49.2 |
| b (Å) | 55.8 |
| c (Å) | 85.8 |
| β (°) | 106.3 |
| Data processingb | |
| Resolution | 20.0-2.6 (2.72-2.60) |
| No. of observations to 2.6 Å/no. unique | 41,056/13,573 |
| Completeness (%) | 97.6 (96.4) |
| Rsym | 0.112 (0.426) |
| I/σ | 9.5 (2.4) |
| Refinementc | |
| Data range (Å) | 20.0-2.6 (2.76-2.60) |
| Reflections (F > 0) | 12,565 (1,773) |
| Completeness (%) | 90.3 (80.7) |
| Reflections in Rfree set | 640 (95) |
| Nonhydrogen atoms | 3,438 |
| Solvent molecules | 122 |
| RMSD for: | |
| Bond lengths (Å) | 0.007 |
| Bond angles (degrees) | 1.3 |
| Dihedral angles (degrees) | 26.0 |
| Improper angles (degrees) | 0.75 |
| Avg B factor for protein (Å2) | 41 |
| Avg B factor for water molecules (Å2) | 60 |
| Estimated coordinate error from Luzzati plot (Å) | 0.32 |
| Rcryst (%) | 21.7 (30.1) |
| Rfree (%) | 28.6 (39.6) |
| Ramachandran plot | |
| Most favored/additional (%) | 82.4/17.4 |
| Generously allowed/disallowed (%) | 0.2/0.0 |
a
Values in parentheses are for data in the highest resolution shell.
b
Statistics as defined in SCALEPACK.
c
Statistics as defined in CNS.