Table 1:
Data collection and refinement statistics
| Trx-3OST5 (I299E)/PAP/8mer-1a,b | Trx-3OST5 (I299E)/PAP/8mer-2a,b | |
|---|---|---|
| PDB ID code | 7SCD | 7SCE |
| Data collection | ||
| Space group | P212121 | P212121 |
| Cell dimensions | ||
| a, b, c (Å) | 55.84, 58.82, 153.11 | 54.42, 59.00, 151.05 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å) | 50.00–2.90 (2.95–2.90)c | 50–2.75 (2.80–2.75) |
| Rsym (%) | 11.7 (54.7) | 16.3 (67.1) |
| I / σI | 5.46 (0.86) | 7.46 (1.54) |
| Completeness (%) | 90.1 (81.3) | 99.1 (98.6) |
| Redundancy | 3.2 (3.1) | 4.9 (4.6) |
| Refinement | ||
| Resolution (Å) | 40.50 (2.90)d | 40.00–2.75 |
| No. reflections | 9311 | 13196 |
| Rwork / Rfree (%) | 20.82/25.24 | 18.79/24.60 |
| No. atoms | ||
| Protein | 2872 | 2883 |
| PAP | 27 | 27 |
| Oligosaccharide | 94 | 97 |
| Water | 8 | 53 |
| B-factors | ||
| Protein | 50.87 | 30.72 |
| PAP | 29.05 | 17.50 |
| Oligosaccharide | 68.86 | 55.02 |
| Water | 18.71 | 23.95 |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.006 | 0.004 |
| Bond angles (°) | 1.138 | 0.761 |
a
A single crystal was used to collect each data set
b
These crystals were collected on the Southeast Regional Collaborative Access Team (SER-CAT) 22-ID beamline at the Advanced Photon Source at Argonne National Laboratory.
c
Values in parentheses are for highest-resolution shell.
d
The data for the 8mer-1 ternary complex was severely anisotropic and were therefore processed with ellipsoidal truncation by the Diffraction Anisotropy Server (http://www.services.mbi.ucla.edu/anisoscale).