Table 1.
Crystallographic data statistics
| Pin1 with cis compound | Pin1 with trans compound | |
|---|---|---|
| Data collection | ||
| Space group | P3121 | P3121 |
| Cell dimensions: a, b, c (Å) | 69.4, 69.4, 79.6 | 69.3, 69.3, 79.7 |
| α, β, γ (°) | 90.0, 90.0, 120.0 | 90.0, 90.0, 120.0 |
| Resolution (Å) | 50.00 – 2.10 (2.18 – 2.10)* | 50.00– 2.26 (2.34 – 2.26)* |
| No. of unique reflections | 12458 (1106) | 10488 (908) |
| Rsym or Rmerge (%) | 5.4 (47.6) | 4.3 (30.1) |
| I/σ(I) | 26.4 (2.5) | 33.2 (5.4) |
| Completeness (%) | 93.2 (84.8) | 97.5 (85.9) |
| Redundancy | 5.5 (5.0) | 4.6 (4.3) |
| Refinement | ||
| Resolution (Å) | 33.19 – 2.10 | 47.95 – 2.27 |
| No. of reflections (test set) | 10431 (1187) | 9168 (1037) |
| Rwork / Rfree (%)# | 22.3 / 26.5 | 21.7 / 25.6 |
| No. of atoms: Protein | 1164 | 1164 |
| Ligand | 30 | 39 |
| PEG | 24 | 24 |
| Water | 87 | 64 |
| B-factors (Å2): Protein | 32.6 | 29.0 |
| Ligand | 47.0 | 55.6 |
| PEG | 31.7 | 30.2 |
| Water | 39.1 | 32.5 |
| R.m.s deviations: Bond lengths (Å) | 0.011 | 0.020 |
| Bond angles (°) | 1.411 | 1.977 |
| Ramachandran plot (%): Most favored | 92.8 | 92 |
| Additionally allowed | 6.4 | 7.2 |
| Generally allowed | 0.0 | 0.0 |
| Disalloweda | 0.8 | 0.8 |
*
Highest resolution shell is shown in parenthesis.
#
Rfree is calculated with 10% of the data randomly omitted from refinement.
a
Leu7 (chain A) in both structures is close to the N-terminus of Pin1.