Table 1.
Statistics of data collection, phasing, and refinement of CBA120 TSP3.
| Data collection | Wild-type | Se-Met (absorption edge peak) |
|---|---|---|
| Wavelength (Å) | 0.97932 | 0.97939 |
| Resolution (Å)a | 54.2-1.85 (1.92-1.85) | 29.6-1.91 (1.94-1.91) |
| Space group | P 21 | P 21 |
| Unit cell dimension (Å, °) | a = 99.4, b = 66.8, c = 161.6, | a = 67.7, b = 117.6, c = 121.0, |
| β = 103.6 | β = 100.8 | |
| No. of molecules in the asymmetric unit | 3 | 3 |
| No. of unique reflections | 175806 (17301) | 140860 (6814) |
| Multiplicitya | 2.0 (1.9) | 2.6 (2.6) |
| Completeness (%)a | 99.7 (99.1) | 98.1 (95.8) |
| Mean I/σ(I)a,b | 12.5 (4.8) | 12.2 (1.6) |
| R merge a | 0.048 (0.217) | 0.058 (0.687) |
| SAD-Phasing | ||
| Resolution (Å) | 2.1 | |
| No. of Se atoms (found/correct) | 29/19 | |
| CC (%)c | 37.1 | |
| Refinement | ||
| Resolution (Å)a | 1.85 (1.871-1.850) | |
| Total no. of reflectionsa | 175535 (5468) | |
| Rwork/Rfreea,b | 0.152 (0.206)/0.184 (0.233) | |
| No. Protein residues | 1851 | |
| ligands | 95 | |
| solvent | 1829 | |
| RMSD from ideal geometry | ||
| bonds length (Å)/bond angles (°) | 0.012/1.4 | |
| Ramachandran Plot: favored/allowed/outliers (%) | 96.4/3.32.99/0.3 | |
| Molprobity overall score & percentiled | 1.4, 98% | |
aThe values in parentheses are for the highest resolution shell.
bRmerge = ∑hkl∑j|Ij(hkl) − < I(hkl) > |/∑hkl ∑jIj(hkl).
Rwork = ∑hkl|Fo − Fc|/∑hkl Fo, where Fo and Fc are the observed and calculated structure factors, respectively.
Rfree is computed from 4.94% of randomly selected reflections (8672) and omitted from the refinement.
cCorrelation coefficient between Ec and Eo in SHELXD26.
dMolprobity geometry score and percentile correspond to PDB structures within the refinement resolution range34.