Table 1.
Data Collection Parameters and Refinement Statistics
| Crystal Form
|
1
|
1
|
2
|
2
|
2
|
2
|
2
|
|---|---|---|---|---|---|---|---|
| Ligand Used for Soaking | Suc6P + EDTA | Glucose | Suc6P | Sucrose | |||
| Ligand Observed | Suc6P | Glucose | Suc + PO4 | Sucrose | |||
| λ (Å) | 1.483 | 0.934 | 0.934 | 0.931 | 0.931 | 0.976 | 0.976 |
| Resolution (Å) | 2.40a | 1.40b | 2.80 | 2.90 | 2.50 | 2.20 | 2.70 |
| Space group | P21 | P21 | P6522 | P6522 | P6522 | P6522 | P6522 |
| Unit cell | a = 45.0 Å | a = 46.1 Å | a = b = 68.7 Å | a = b = 68.9 Å | a = b = 68.8 Å | a = b = 68.7 Å | a = b = 67.9 Å |
| b = 51.2 Å | b = 51.8 Å | c = 268.7 Å | c = 268.8 Å | c = 268.3 Å | c = 268.4 Å | c = 266.1 Å | |
| c = 51.7 Å | c = 52.1 Å | ||||||
| γ = 101.0° | γ = 101.7° | ||||||
| Observations | 33,779 | 174,603 | 125,217 | 102,937 | 127,785 | 218,858 | 161,545 |
| Unique reflections | 17,576 | 45,838 | 10,021 | 8,968 | 13,909 | 19,930 | 11,056 |
| Completeness (%) | 96.5 (86.1) | 96.5 (94.4) | 99.7 (99.1) | 98.3 (99.1) | 99.8 (99.9) | 98.9 (97.5) | 99.6 (98.1) |
| I/σ | 12.5 (6.1) | 12.6 (3.1) | 14.1 (6.3) | 13.0 (6.1) | 14.3 (5.0) | 10.7 (5.6) | 17.5 (8.1) |
| Rsym (%)c | 4.3 (10.3) | 5.7 (44.0) | 20.3 (47.5) | 20.3 (46.2) | 15.3 (49.3) | 19.5 (46.0) | 20.0 (45.4) |
| Rcryst/Rfree (%)d | 18.2/20.0 | 17.6/22.8 | 16.5/22.8 | 17.6/23.2 | 18.8/22.0 | 17.6/22.9 | |
| Mean B factor (Å2) | 28.1 | 21.1 | 16.3 | 33.4 | 33.1 | 28.8 | |
| Protein atoms | 1,919 | 1,941 | 1,949 | 1,957 | 1,953 | 1,938 | |
| Solvent atoms | 348 | 163 | 181 | 264 | 268 | 119 | |
| r.m.s.d. from ideal bonds (Å) | 0.004 | 0.005 | 0.005 | 0.005 | 0.005 | 0.006 | |
| r.m.s.d. from ideal angles (°) | 1.3 | 1.2 | 1.2 | 1.2 | 1.2 | 1.3 | |
| Ramachandran plot | |||||||
| Most favored (%) | 90.7 | 89.7 | 87.9 | 89.3 | 91.1 | 88.8 | |
| Additionally allowed (%) | 8.9 | 9.3 | 11.7 | 10.3 | 7.9 | 10.7 |
Values in parenthesis are for the outer resolution shell. r.m.s.d., root mean squared deviation.
a
SAD data set.
b
High-resolution data set.
c
Rsym (I) = ΣhklΣi|Ihkl,i − 〈Ihkl〉|/ΣhklΣi|Ihkl,i|, where 〈Ihkl〉 is the mean intensity of the multiple Ihkl,i observations for symmetry-related reflections.
d
Rcryst = 100 × (Σhkl|Fobs − Fcalc|/Σhkl|Fobs|). Rfree is a test set including ∼5% of the data.