TABLE 1.
Data for X-ray crystal structure of BpsDsbA-GFSCGFBpspep complex
| Parameter | Value(s) for BpsDsbA-GFSCGFBpspep complexb |
|---|---|
| Data collection and processing statistics | |
| Wavelength (Å) | 0.95370 |
| Resolution range (Å) | 58.87–2.59 (2.62–2.49) |
| Space group | P1 |
| Unit cell dimensions | |
| a, b, c (Å) | 56.8, 59.7, 71.7 |
| α, β, γ (°) | 89.5, 67.8, 81.0 |
| Rmerge (%) | 0.095 (0.375) |
| Rmeas | 0.134 (0.530) |
| Total no. of observations | 111,338 (14,316) |
| Total no. of unique observations | 29,114 (3,835) |
| Mean I/SD If | 10.3 (3.0) |
| Mean I CC(1/2)a | 0.993 (0.856) |
| Completeness (%) | 96.6 (87.7) |
| Multiplicity | 3.8 (3.7) |
| Refinement and model quality statistics | |
| Refinement statistics | |
| Rfactor (%) | 19.71 (27.17) |
| Rfreec (%) | 25.50 (34.82) |
| No. of: | |
| Non-H atoms | 6,410 |
| Protein atoms | 6,126 |
| Ligand atoms | 0 |
| Water molecules | 284 |
| No. of protein residues | 781 |
| RMSD from ideal geometry | |
| Bond length (Å) | 0.002 |
| Bond angle (°) | 0.50 |
| MolProbity analysis | |
| Ramachandran plot (%) | |
| Favored regions | 97.65 |
| Allowed regions | 2.35 |
| Outliers | 0.00 |
| Rotamer outliers | 0.77 |
| Clash scored | 0.82 |
| MolProbity scoree | 0.83 |
| B factor (Å2) | |
| Avg | 31.4 |
| For protein atoms | 31.6 |
| For solvent molecules | 27.4 |
I, intensity; CC(1/2), correlation coefficient between intensity estimates from half data sets.
Values in parentheses refer to the highest-resolution shell.
Rfree calculated over 5.0% of the total reflections excluded from refinement.
The clash score is the number of serious clashes per 1,000 atoms. The value of 0.82 is the 100th percentile value (compared among 269 structures in the resolution range of 2.490 ± 0.25 Å), where the 100th percentile value is the best among structures of comparable resolution and the 0th percentile is the worst. For the clash score, the comparative set of structures was selected in 2004.
The MolProbity score combines the clash score, rotamer, and Ramachandran evaluations into a single score, normalized to be on the same scale as X-ray resolution. The value of 0.83 is the 100th percentile value (compared among 6,897 structures in the resolution range of 2.49 ± 0.25 Å), where the 100th percentile value is the best among structures of comparable resolution and the 0th percentile is the worst. For the MolProbity score, the comparative set of structures was selected in 2006.
Mean I/SD I is the mean intensity divided by the error.