TABLE 1.
Summary of data collection and structure refinement
Values in parentheses refer to the highest resolution shell.
| T97I·S3P | T97I·S3P·glyphosate | TIPS·S3P | TIPS·S3P·glyphosate | |
|---|---|---|---|---|
| Data collection | ||||
| Space group | P212121 | P212121 | P212121 | P212121 |
| Unit cell dimensions | a = 57.7 Å, b = 85.1 Å, c = 87.5 Å; α = β = γ = 90° | a = 57.6 Å, b = 85.4 Å, c = 87.8 Å; α = β = γ = 90° | a = 57.5 Å, b = 84.7 Å, c = 87.1 Å; α = β = γ = 90° | a = 57.9 Å, b = 85.0 Å, c = 87.7 Å; α = β = γ = 90° |
| Resolution range | 20-1.75 (1.8-1.75) | 20-1.7 (1.75-1.7) | 20-1.7 (1.8-1.7) | 20-1.7 (1.8-1.7) |
| Unique reflections | 44,045 (3515) | 47,887 (3678) | 47,294 (7239) | 46,727 (6865) |
| Completeness (%) | 99.8 (100) | 99.1 (92.2) | 99.6 (98.2) | 96.7 (91.4) |
| I/σI | 19.2 (7.3) | 24.4 (11.3) | 30.4 (12.5) | 19.3 (10.0) |
| Rmerge (%)a | 5.4 (15.0) | 3.7 (9.7) | 2.9 (7.7) | 4.2 (9.4) |
| Structure refinement | ||||
| Protein atoms | 3,233 | 3,233 | 3,232 | 3,232 |
| Average B-factor (Å2) | 14.4 | 13.4 | 14.3 | 13.2 |
| Ligand atoms | 16 | 26 | 16 | 26 |
| Average B-factor (Å2) | 16.3 | 13.2 (S3P) 13.4 (glyphosate) | 17.5 | 12.7 (S3P) 21.4 (glyphosate) |
| Solvent molecules | 383 | 506 | 524 | 500 |
| Average B-factor (Å2) | 23.1 | 25.6 | 26.5 | 25.8 |
| r.m.s.d.b bonds (Å) | 0.01 | 0.01 | 0.011 | 0.011 |
| r.m.s.d. angles (°) | 1.6 | 1.6 | 1.6 | 1.6 |
| Rcryst (%)c | 16.4 | 15.6 | 16.3 | 15.9 |
| Rfree (%)d | 18.4 | 18.1 | 20.3 | 19.0 |
a
Rmerge = 100 × ΣhΣi|Ihi – Ih|/ΣhiIhi, where h is unique reflection indices.
b
r.m.s.d. = root mean square deviation from ideal values.
c
Rcryst = 100 × Σ|Fobs – Fmodel|/ΣFobs, where Fobs and Fmodel are observed and calculated structure factor amplitudes, respectively.
d
Rfree is Rcryst calculated for randomly chosen unique reflections, which were excluded from the refinement (1190 for T97I·S3P, 1198 for T97I·S3P·glyphosate, 1183 for TIPS·S3P, and 1169 for TIPS·S3P·glyphosate).