TABLE 1.
Data collection and refinement statistics
| QProtPDZ1 | QProt | |
|---|---|---|
| Data collection | ||
| Space group | P31 | P31 |
| Unit cell parameters (Å) | a = 115.3 | a = 70.9 |
| b = 115.3 | b = 70.9 | |
| c = 287.4 | c = 152.0 | |
| Resolution (Å)a | 20-2.6 | 20-2.5 |
| Completeness (%) | 95.4 (87.8) | 96.4 (93.8) |
| Rsym (%)b | 8.0 (33.9) | 9.3 (67.8) |
| I/σ(I) | 15.1 (1.5) | 11.2 (1.2) |
| Redundancy | 2.3 (1.9) | 3.7 (3.2) |
| Refinement | ||
| Resolution | 20-2.6 | 20-2.6 |
| Number of reflections Rwork/Rfree | 118,403/6,289 | 22,399/1,204 |
| Number of protein atoms | 26,507 | 4023 |
| Number of ligand atoms | ||
| Rcryst/Rfreec | 18.5/21.2 | 22.2/25.7 |
| Average B-factor (Å2) | 60.3 | 51.9 |
| Root mean square deviations of bond length (Å)/angles (°) | 0.010/1.3 | 0.010/1.3 |
| Ramachandran statistics (%) most favored, allowed, and disallowed regiond | 91.7, 8.3,0.0,0.0 | 91.3,7.8,0.4,0.4 |
a Numbers in parentheses refer to the highest resolution shell.
b Rsym is the unweighted R value on I between symmetry mates.
c Rcryst = Σhkl||Fobs (hkl)| − k|Fcalc (hkl)||/Σhkl|Fobs (hkl)| for the working set of reflections; Rfree is the R value for 5% of the reflections excluded from refinement.
d The stereochemistry of the model was validated with PROCHECK (48).