Table 1.
Data collection and refinement statistics
| Item | Native data | Se-Met derivative (peak) | Se-Met derivative (inflection) | Se-Met derivative (low-remote) |
|---|---|---|---|---|
| Beam line (DLS) | I0-2 | I0-4 | I0-4 | I0-4 |
| Wavelength (Å) | 0.97950 | 0.98020 | 0.98040 | 0.97630 |
| Space group | P43212 | P43212 | P43212 | P43212 |
| Unit cell (Å) | a = 81.6 Å, | a = 82.2 Å, | a = 82.5 Å, | a = 82.4 Å, |
| b = 81.6 Å, | b = 82.2 Å, | b = 82.5 Å, | b = 82.4 Å, | |
| c = 157.7 Å, | c = 157.099 Å, | c = 158.5 Å, | c = 158.2 Å, | |
| α = β = γ = 90° | α = β = γ = 90° | α = β = γ = 90° | α = β = γ = 90° | |
| Resolution range (Å) | 56.70–2.10 | 58.12–3.30 | 58.31–3.30 | 58.23–3.50 |
| No of measured reflections | 212 733 | 111 867 | 115 009 | 9686 |
| No of unique reflections | 31 753 | 8661 | 8796 | 7397 |
| Completeness (%)a | 99.6 (99.9) | 100 (100) | 100 (100) | 100 (100) |
| Rpima,b | 0.038 (0.294) | 0.069 (0.195) | 0.045 (0.209) | 0.1000 (0.210) |
| Mn (I/sd)a | 11.5 (2.7) | 8.0 (3.9) | 12.3 (4) | 6.3 (3.4) |
| Refinement | ||||
| R/Rfreec,d | 0.191/0.239 | |||
| Overall B-factor (Åc) | 52 | |||
| Composition of AU | 1 polypeptide chain (residues 1–339), 178 waters, missing residues 340–347 | |||
| Geometry | ||||
| RMSD in bond distances (Å) | 0.007 | |||
| RMSD in bond angles (°) | 0.99 | |||
| Ramachandan | ||||
| % most favored | 99 | |||
| % additionally allowed | 1 | |||
aData in parentheses correspond to the highest resolution shell.
bRpim = Σ[1/(N − 1)]1/2 Σ|Ii(hkl) − I(hkl) Σ Σ Ii(hkl).
cR-factor = Σ | Fobs − Fcalc | / Σ Fobs.
dRfree calculated as in c but using 5% of experimental data excluded from refinement for validation.