Table 1.
Summary of data collection and structure refinement
| Data set | CP4 unliganded | CP4:S3P | CP4:S3P:glyphosate | CP4(A100G):S3P:glyphosate |
|---|---|---|---|---|
| Sapce group | P212121 | P21 | P21 | P21 |
| Unit cell dimension, Å | a = 55.5, b = 76.5, c = 88.9, α = β = γ = 90° | a = 63.2, b = 44.9, c = 77.2, α = γ = 90°, β = 106.3° | a = 63.1, b = 45.0, c = 77.3, α = γ = 90°, β = 106.5° | a = 63.2, b = 44.7, c = 77.0, α = γ = 90°, β = 106.0° |
| Protein atoms | 3,247 | 3,260 | 3,260 | 3,260 |
| Ligand atoms | 0 | 16 | 26 | 26 |
| Solvent molecules | 280 | 510 | 542 | 491 |
| rmsd bonds, Å | 0.01 | 0.011 | 0.01 | 0.011 |
| rmsd angles, ° | 1.7 | 1.63 | 1.63 | 1.69 |
| Resolution range | 15–2.1 (2.2–2.1) | 15–1.64 (1.7–1.64) | 15–1.7 (1.74–1.7) | 15–1.7 (1.76–1.7) |
| Unique reflections | 23,463 (2,967) | 50,983 (4,995) | 45,806 (2,965) | 44,077 (4.254) |
| Completeness, % | 96.4 (95.1) | 99.7 (98.9) | 99.3 (97.3) | 96.1 (93.2) |
| I/σI | 20.9 (7.3) | 34.9 (3.8) | 29.3 (4.6) | 24.3 (6.8) |
| Rmerge,† % | 5.3 (15.7) | 6.4 (38.0) | 7.0 (37.7) | 7.8 (26.1) |
| Rcryst,‡ % | 17.9 | 15.8 | 15.8 | 14.8 |
| Rfree,§ % | 23.2 | 18.9 | 18.4 | 17.4 |
Values in parentheses refer to the highest resolution shell. rmsd calculations are from ideal values.
†Rmerge = 100 × ΣhΣi ∣Ihi − Ih∣/ΣhiIhi, where h are unique reflection indices.
‡Rcryst = 100 × Σ∣Fobs− Fmodel∣/ΣFobs, where Fobs and Fmodel are observed and calculated structure factor amplitudes, respectively.
§Rfree is Rcryst calculated for randomly chosen unique reflections, which were excluded from the refinement [1,174 for unliganded CP4, 1,419 for CP4:S3P, 1,290 for CP4:S3P:glyphosate, and 1,259 for CP4(A100G):S3P:glyphosate].