Table 2. Data collection and refinement statistics.
| Dataset | Maltose | Maltose-1-P | APO |
|---|---|---|---|
| Data collectiona | |||
| Beamline at DLS | I04–1 | I04 | I24 |
| Wavelength (Å) | 0.92 | 0.979 | 0.978 |
| Space group | P212121 | P212121 | P6 |
| Unit cell dimensions (Å) | a = 80.33; b = 113.90; c = 220.50 | a = 77.5; b = 112.9; c = 221.4 | a = b = 197.64; c = 105.62 |
| Resolution range (Å) | 54.3–1.92 (2.02–1.92) | 221.4–3.32 (3.50–3.32) | 171.2–3.13 (3.30–3.13) |
| Reflections (measured/unique) | 147,668/10,554 | 149,129/28,988 | 563,574/41.587 |
| Completeness (%) | 99.9 (99.9) | 99.8 (99.8) | 99.7 (99.7) |
| Multiplicity | 12.8 (13.7) | 10.9 (8.6) | 13.5 (13.6) |
| Rsymb | 0.065 (0.690) | 0.083 (0.595) | 0.218 (1.541) |
| Mean [(I)/σ (I)] | 11.4 (2.44) | 5.0 (5.2) | 13.0 (2.3) |
| Protomers per asymmetric unit | 2 | 2 | 2 |
| Matthews coefficient (Å3 Da−1) | 3.25 | 3.26 | 3.47 |
| Solvent content (%) | 62.1 | 62.5 | 67.4 |
| Refinement | |||
| Resolution range (Å) | 37.74–1.95 | 100.6–3.32 | 57.06–3.13 |
| Rfactorc/Free Rfactord(%) | 17.5/20.2 | 17.8/21.4 | 25.9/30.8 |
| Unique reflections (working/test set) | 10,227/564 | 29,449/1494 | 41621/2093 |
| Water molecules | 934 | 116 | 0 |
| Total number of atoms | 11650 | 10246 | 10489 |
| r.m.s.d. bond lengths (Å) | 0.010 | 0.010 | 0.013 |
| r.m.s.d. bond angles (°) | 0.990 | 1.210 | 1.832 |
| Ramachandran plot statistics | |||
| Residues in allowed regions (%) | 97.1 | 93.1 | 90.4 |
aValues in parenthesis correspond to the outermost resolution shell.
bRsym = ∑h∑i |Ii(h)-‹I(h)›|/∑h∑i Ii(h), where I is the observed intensity and ‹I› is the average intensity of multiple observations of symmetry-related reflections.
cRfactor = ∑||Fo|-|Fc||/∑|Fo| where |Fo| and |Fc| are observed and calculated structure factor amplitudes, respectively.
dFree Rfactor is the cross-validation Rfactor computed for a randomly chosen subset of 5% of the total number of reflections, which were not used during refinement.