Table 1. Data-collection and refinement statistics.
Values in parentheses are for the highest resolution shell.
| E-ISA247 | Z-ISA247 | |
|---|---|---|
| PDB code | 3odi | 3odl |
| Space group | P21 | P212121 |
| Unit-cell parameters (Å, °) | a = 69.2, b = 161.3, c = 93.7, α = γ = 90.0, β = 100.1 | a = 132.4, b = 141.1, c = 149.1, α = β = γ = 90.0 |
| Copies per ASU† | 10 | 10 |
| X-ray source | Cu Kα | SLS X06SA |
| Wavelength (Å) | 1.5418 | 0.9799 |
| Resolution range (Å) | 25.0–2.2 (2.28–2.20) | 40.0–2.3 (2.38–2.30) |
| No. of unique reflections | 93907 (9188) | 123151 (12158) |
| Completeness (%) | 91.8 (88.0) | 100.0 (100.0) |
| Multiplicity | 3.3 (3.1) | 9.5 (9.4) |
| Mean I/σ(I) | 13.3 (2.6) | 22.1 (6.7) |
| Rmerge‡ | 0.082 (0.399) | 0.113 (0.424) |
| B factor from Wilson plot (Å2) | 31.0 | 30.5 |
| Rcryst | 0.164 | 0.169 |
| Rfree (%) | 0.220 | 0.207 |
| Root-mean-square deviations | ||
| Bond lengths (Å) | 0.008 | 0.007 |
| Bond angles (°) | 1.09 | 1.05 |
| No. of protein residues/atoms | 1644/12611 | 1650/12660 |
| No. of ligand residues/atoms | 110/860 | 110/860 |
| No. of water molecules | 1510 | 1726 |
| Average B factor (Å2) | ||
| All atoms | 36.4 | 24.4 |
| Water molecules | 44.6 | 34.4 |
| Ramachandran plot statistics, residues in (%) | ||
| Favoured regions | 96.2 | 96.4 |
| Allowed regions | 3.8 | 3.6 |
| Outlier regions | 0.1 | 0.0 |
†
Number of CypA–ISA247 complexes per asymmetric unit in the crystal.
‡
R
merge = 
.