TABLE 1.
Structure determination and refinement statistics of PDZ3 without bound target peptide and PDZ3-SR-BI target peptide chimera
| PDZ3 | PDZ3-SR-BI | |
|---|---|---|
| Data collection | ||
| Space group | P43212 | P212121 |
| Unit cell (Å) | a = b = 69.9, c = 37.7 | a = 47.638, b = 61.396, c = 64.010 |
| Wavelength (Å) | 1.075 | 0.978 |
| Resolution (Å)a | 100.0-1.2 (1.22-1.20) | 50.0-1.5 (1.55-1.50) |
| Completeness (%) | 97.0 (69.7) | 94.5 (66.4) |
| Total observations | 334,691 | 168,274 |
| Unique observations | 28,919 | 29,138 |
| Redundancy | 11.6 (4.4) | 5.8 (2.2) |
| Rsym | 6.9 (49.5) | 4.5 (33.7) |
| 〈I/σ(I)〉 | 31.9 (2.2) | 37.4 (2.4) |
| Refinement | ||
| Resolution (Å) | 33.2-1.3 | 23.9-1.5 |
| Rcryst (%) | 13.1 | 20.0 |
| Rfree (%) | 15.7 | 22.6 |
| Root mean square deviation bond lengths (Å) | 0.014 | 0.018 |
| Root mean square deviation bond angles (°) | 1.607 | 1.718 |
| Ramachandran plot | ||
| Preferred/allowed/outliers (%) | 98.9, 1.1, 0.0 | 92.6, 7.4, 0.0 |
a Values in parenthesis are for the highest resolution shell. Rsym = Σ|I−〈I〈|/ Σ(I), where I is the observed integrated intensity, 〈I〉 is the average integrated intensity obtained from multiple measurements, and the summation is over all observable reflections. Rcryst = Σ‖Fobs| −k|Fcalc‖Σ|Fobs|, where Fobs and Fcalc are the observed and calculates structure factors, respectively. Rfree is calculates as Rcryst using 5% of the reflection chosen randomly and omitted from the refinement calculations. Bond lengths and angles are root mean square deviations from ideal values.