Table 1. Data-collection and refinement statistics.
Acetate | F6P | S7P | K135M–F6P | K135M–S7P | |
---|---|---|---|---|---|
Data collection | |||||
Space group | P212121 | P212121 | P212121 | P212121 | P212121 |
Unit-cell parameters | |||||
a (Å) | 54.76 | 56.12 | 56.32 | 54.84 | 54.83 |
b (Å) | 87.02 | 74.25 | 74.09 | 86.73 | 87.19 |
c (Å) | 140.69 | 165.00 | 165.42 | 140.49 | 141.14 |
α = β = γ (°) | 90.00 | 90.00 | 90.00 | 90.00 | 90.00 |
Resolution range (Å) | 29.59–1.80 (1.85–1.80) | 28.99–2.00 (2.05–2.00) | 28.99–1.65 (1.69–1.65) | 29.58–1.80 (1.85–1.80) | 29.67–1.50 (1.54–1.50) |
Completeness (%) | 98.3 (96.4) | 99.6 (97.1) | 99.9 (99.7) | 99.8 (98.6) | 100.0 (100.0) |
Multiplicity | 6.6 (6.5) | 4.9 (4.9) | 7.3 (7.3) | 7.2 (7.2) | 7.2 (5.0) |
〈I/σ(I)〉 | 20.2 (4.0) | 18.6 (3.6) | 29.0 (4.3) | 24.5 (3.7) | 23.1 (3.7) |
R merge † (%) | 7.7 (49.1) | 8.4 (47.4) | 6.8 (53.8) | 7.5 (58.2) | 6.9 (45.2) |
Wilson B factor (Å2) | 20.2 | 21.8 | 19.8 | 24.3 | 17.3 |
Refinement statistics | |||||
Resolution range (Å) | 29.59–1.80 (1.85–1.80) | 28.99–2.00 (2.05–2.00) | 28.99–1.65 (1.69–1.65) | 29.58–1.80 (1.85–1.80) | 29.67–1.50 (1.54–1.50) |
No. of reflections | 62125 (4137) | 47362 (3101) | 84042 (5737) | 62778 (4453) | 108935 (7982) |
R work/R free ‡ (%) | 15.1/18.9 | 18.8/23.2 | 17.4/20.3 | 16.0/19.2 | 14.5/15.9 |
No. of atoms | |||||
Protein | 4872 | 4978 | 4978 | 4867 | 4867 |
Waters | 753 | 654 | 979 | 610 | 766 |
F6P/S7P | — | 32 | 36 | 16 | 36 |
Average B factors (Å2) | |||||
Protein | 23.3 | 27.2 | 21.6 | 27.1 | 18.5 |
Waters | 32.9 | 32.2 | 31.8 | 37.5 | 30.4 |
F6P/S7P | — | 16.9 | 18.2 | 24.9 | 16.5 |
R.m.s. deviations | |||||
Bond lengths (Å) | 0.020 | 0.007 | 0.005 | 0.011 | 0.012 |
Bond angles (°) | 1.95 | 1.19 | 1.07 | 1.33 | 1.52 |
Ramachandran analysis | |||||
Favored regions (%) | 95.1 | 99.3 | 99.0 | 99.0 | 99.0 |
Allowed regions (%) | 100.0 | 99.7 | 99.6 | 99.9 | 99.7 |
Disallowed regions (%) | 0.0 | 0.3 | 0.4 | 0.1 | 0.3 |
R merge = .
R work and R free are defined as R = , where hkl are the reflections used in refinement for R work and 5% of reflections that were not used in refinement for R free. F obs and F calc are structure factors deduced from measured intensities or calculated from the model, respectively.