Table 1. Data-collection and refinement statistics for TeAPC.
PDB code | 2v8a |
Data collection | |
Beamline | SLS X06S |
Detector | MAR CCD |
Wavelength (Å) | 0.90500 |
Space group | R32 |
Unit-cell parameters (Å, °) | a = b = 102.18, c = 193.98, α = β = 90, γ = 120 |
Resolution (Å) | 43.15–3.50 (3.69–3.50) |
Total No. of observations | 22898 (3371) |
Unique observations | 5071 (719) |
Multiplicity | 4.5 (4.7) |
Completeness (%) | 99.5 (99.9) |
Wilson B (Å2) | 53 |
〈I/σ(I)〉 | 7.2 (3.4) |
Rmerge† | 0.22 (0.37) |
〈I〉/〈σ(I)〉 | 2.7 (1.7) |
Refinement | |
Rcryst/Rfree‡ (%) | 26.0/28.5 |
R.m.s. deviation from ideal values | |
Bond lengths (Å) | 0.005 |
Bond angles (°) | 1.4 |
Dihedrals (°) | 3.4 |
Mean B value (Å2) | |
All atoms | 44.5 |
Main chain | 44.4 |
Side chain | 44.7 |
R merge = , where I(k) and 〈I〉 represent the kth observation of I and the mean value, respectively.
R cryst = ; R free is R cryst for the 5% cross-validation test set.