Table 1.
Summary of data collection and refinement
| Crystal | EPSPS⋅S3P | EPSPS⋅S3P⋅glyphosate |
| Space group | P212121 | P212121 |
| Unit cell dimensions | a = 58.0, b = 84.9, c = 87.6 | a = 57.8, b = 85.2, c = 88.1 |
| Molecules/asym. unit | 1 | 1 |
| Resolution range (Å) | 20.0–1.60 (1.65–1.60) | 20.0–1.50 (1.55–1.50) |
| Measured reflections | 182207 (12801) | 301724 (15899) |
| Unique reflections | 57052 (4837) | 67452 (6509) |
| Completeness (%) | 98.7 (95.7) | 96.0 (89.2) |
| Rsym* (%) | 4.9 (18.1) | 3.8 (13.6) |
| Protein atoms | 3232 | 3232 |
| Alternate atoms positions | 58 | 60 |
| Ligand atoms | 16 | 26 |
| Solvent molecules | 555 | 599 |
| Formate ions | 13 | 10 |
| Phosphate ions | 1 | 0 |
| Rcryst† (%) | 15.5 | 15.0 |
| Rfree‡ (%) | 18.6 | 17.1 |
Values in parentheses refer to the highest resolution shell.
*
Rsym = 100 × ∑h∑i|Ihi − Ih|/∑hiIhi where h are unique reflection indices.
†
Rcryst = 100 × ∑|Fobs − Fmodel|/∑ Fobs where Fobs and Fmodel are observed and calculated structure factor amplitudes, respectively.
‡
R factor calculated for 3% randomly chosen reflections, which were excluded from the refinement.