Crystallographic data statistics.
| Crystallographic data statistics | ||
|---|---|---|
| Data set | 3-OST-3/PAP/8-mer 1 | 3-OST-3/PAP/8-mer 3 |
| Space group | P21 | C2 |
| Unit cell | a = 38.22 Å, b = 147.47 Å, c = 51.04 Å; β = 94.35° | A = 133.76 Å, b = 65.01 Å, c = 92.24 Å; β = 124.74° |
| Resolution (Å) | 2.34 | 1.55 |
| # Of observations | 70 569 | 229 425 |
| Unique reflections | 22 494 | 91 530 |
| R sym(%) (last shell)a | 13.6 (40.5) | 5.1 (79.2) |
| I/σI (last shell) | 7.3 (2.1) | 10.9 (2.3) |
| Mosaicity range | 1.4–1.9 | 0.54–0.65 |
| completeness (%) (last shell) | 94.8 (77.2) | 97.0 (90.2) |
| Refinement statistics | ||
| R cryst(%)b | 21.6 | 16.4 |
| R free(%)c | 27.1 | 18.3 |
| # Of waters | 71 | 692 |
| Overall mean B (Å) | ||
| Protein | 40.4 | 23.3 |
| PAP | 34.8 | 15.7 |
| 8-mer | 48.0 | 28.9 |
| Water | 47.4 | 33.8 |
| r.m.s. deviation from ideal values | ||
| Bond length (Å) | 0.011 | 0.010 |
| Bond angle (°) | 0.939 | 1.070 |
| Dihedral angle (°) | 14.21 | 14.94 |
| Ramachandran statisticsd | ||
| Favored (>98%) | 97.46 | 97.49 |
| Allowed (>99.8%) | 100.00 | 99.81 |
a
R sym = ∑(|Ii − 〈I〉|)/∑(Ii) where Ii is the intensity of the ith observation and 〈I〉 is the mean intensity of the reflection.
b
R cryst = ∑||Fo| − |Fc||/∑|Fo| calculated from working data set.
c
R free was calculated from 5% of data randomly chosen not to be included in refinement.
d
Ramachandran results were determined by MolProbity.