Table 1.
X-ray Data Collection and Refinement Statistics
| Pin1 with sulfenic | Pin1 with sulfinic | Pin1 with sulfonic | |
|---|---|---|---|
| Protein | Cys113 | Cys113 | Cys113 |
| PDB | 4U84 | 4U85 | 4U86 |
| Data Collection statistics | |||
| Source | ALS 5.0.2 | ALS 5.0.2 | ALS 5.0.2 |
| Wavelength (Å) | 1.00 50-1.78 |
1.00 50-1.70 |
1.00 50-1.60 |
| Resolution (Å) | (1.81-1.78)* | (1.73-1.70) | (1.63-1.60) |
| Space group | P3121 | P3121 | P3121 |
| Unit Cell | 68.90, 68.90, | 68.77, 68.77, | 69.07, 69.07, |
| a, b, c (Å) | 79.76 | 79.60 | 79.73 |
| α, β, γ (°) | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 |
| Data cutoff | F>0 | F>0 | F>0 |
| Molecular per asymmetric unit | 1 | 1 | 1 |
| Number of unique reflections | 21461 | 24448 | 19744 |
| Redundancy | 5.2 (3.6) | 5.3 (3.9) | 5.2 (3.7) |
| Completeness (%) | 98.6 (96.6) | 99.1 (91.5) | 99.7 (99.4) |
| I/σ (I) | 23 (1.5) | 36 (1.7) | 32 (1.9) |
| Rsym (%) | 7.5 | 7 | 7.8 |
| Refinement statistics | |||
| Refinement | |||
| Resolution limit (Å) | 59.67-1.78 | 59.56-1.70 | 59.82-1.60 |
| No. reflections (test) | 20060 (1414) | 22968 (1231) | 28112 (1499) |
| Rwork/Rfree (%)# | 19.7/22.4 | 20.5/24.5 | 19.8/23.1 |
| No. atoms | 1296 | 1291 | 1282 |
| protein | 1176 | 1166 | 1167 |
| Water | 101 | 102 | 98 |
| PEG | 19 | 23 | 17 |
| B-factors (Å2) | 28.9 | 26.1 | 27.0 |
| protein | 28.3 | 25.5 | 26.4 |
| Water | 35.4 | 33.0 | 33.7 |
| PEG | 31.7 | 28.0 | 30.6 |
| R.m.s deviations | |||
| Bond lengths (Å) | 0.03 | 0.03 | 0.03 |
| Bond angles (°) | 2.37 | 2.5 | 2.4 |
| Ramachandran plot (%) | |||
| Most favored regions | 95.2 | 93.5 | 95.2 |
| Additional allowed regions | 4.8 | 6.5 | 4.8 |
| Generously allowed regions | 0 | 0 | 0 |
| Disallowed regions | 0 | 0 | 0 |
| MolProbity score^ | 96% | 94% | 92% |
| Bad Rotamer | 1.57% | 1.60% | 0.80% |
| Clashscore | 96% | 94% | 96% |
*
Highest resolution shell is shown in parenthesis.
#
Rfree is calculated with 5% of the data randomly omitted from refinement.
^
MolProbity score combines the clashscore, rotamer, and Ramachandran evaluations into a single score, normalized to be on the same scale as X-ray resolution. 100th percentile is the best among structures of comparable resolution; 0th percentile is the worst. For clashscore the comparative set of structures was selected in 2004, for MolProbity score in 2006