Table 1. Data Collection and Refinement Statisticsa.
| WT–quinate | WT–shikimate | K170M–quinate | |
|---|---|---|---|
| PDB entry | 4GUI | 4GUJ | 4IUO |
| Data Collection | |||
| space group | P21 | P21 | P212121 |
| unit cell dimensions | a = 48.67 Å | a = 48.62 Å | a = 36.91 Å |
| b = 74.43 Å | b = 74.97 Å | b = 72.80 Å | |
| c = 63.13 Å | c = 63.04 Å | c = 170.91 Å | |
| α = 90.00° | α = 90.00° | α = 90.00° | |
| β = 100.57° | β = 100.49° | β = 90.00° | |
| γ = 90.00° | γ = 90.00° | γ = 90.00° | |
| resolution range (Å) | 30.00–1.78 (1.81–1.78) | 30.00–1.50 (1.53–1.50) | 28.51–1.80 (1.85–1.80) |
| completeness (%) | 97.2 (99.3) | 96.8 (95.0) | 99.2 (95.3) |
| redundancy | 3.0 (2.3) | 3.9 (3.9) | 5.3 (4.2) |
| ⟨I/σ(I)⟩ | 17.5 (2.4) | 25.5 (3.8) | 16.4 (2.8) |
| Rmerge (%) | 5.6 (31.4) | 4.5 (36.7) | 11.0 (55.0) |
| Refinement | |||
| resolution range (Å) | 28.66–1.78 (1.83–1.78) | 28.66–1.50 (1.54–1.50) | 28.51–1.80 (1.85–1.80) |
| no. of reflections | 41302 (3071) | 68926 (4983) | 43418 (3058) |
| Rwork/Rfreeb | 15.9/18.8 | 15.5/18.2 | 17.8/20.8 |
| no. of atoms | |||
| protein | 3619 | 3501 | 3583 |
| water | 239 | 420 | 435 |
| shikimate or quinate | 26 | 24 | 26 |
| average B factor (Å2) | |||
| protein | 33.8 | 20.5 | 18.9 |
| water | 40.3 | 30.8 | 27.8 |
| shikimate or quinate | 37.6 | 19.8 | 16.2 |
| root-mean-square deviation | |||
| bond lengths (Å) | 0.008 | 0.009 | 0.007 |
| bond angles (deg) | 1.35 | 1.42 | 1.26 |
| Ramachandran analysis (%) | |||
| favored regions | 98.0 | 98.7 | 97.8 |
| allowed regions | 100 | 100 | 100 |
| disallowed regions | 0 | 0 | 0 |
a
Data for the highest-resolution shell are given in parentheses.
b
Definition of Rwork and Rfree: R = ∑hkl||Fobs| – |Fcalc||/∑hkl|Fobs|, where hkl are the reflection indices used in the refinement for Rwork and the 5% not used in the refinement for Rfree. Fobs and Fcalc are structure factors deduced from measured intensities and calculated from the model, respectively.