Table 3.
Data collection and refinement statistics.
| JoJ48C11 Fab | JoJ48C11 Fab + laminarihexaose | |
|---|---|---|
| Data collection | ||
| X-ray sourcesa | P11, DESY | P11, DESY |
| Space group | P21 | P21 |
| Cell dimensions | ||
| a, b, c (Å) | 94.08 112.83 140.82 | 81.73 131.50 91.03 |
| α, β, γ (°) | 90.00, 98.61, 90.00 | 90.00, 91.50, 90.00 |
| No. of subunits/ASUb | 6 | 4 |
| Wavelength (Å) | 1.03320 | 1.03320 |
| Resolution (Å) | 3.04 (3.096–3.043)c | 2.40 (2.445–2.403)c |
| Total number of observation | 188636 (9678) | 516202 (26154) |
| Total number unique | 55718 (2768) | 74793 (3694) |
| Rsym (%)d | 13.0 (64.7) | 9.6 (77.9) |
| Rmeas or Rr.i.m. (%)e | 15.5 (76.4) | 10.3 (84.0) |
| Rpim (%)f | 8.3 (40.4) | 3.9 (31.2) |
| Mean(I)/sd(I) | 8.9 (2.2) | 12.9 (2.2) |
| Completeness (%) | 99.4 (99.3) | 100.0 (99.6) |
| Multiplicity | 3.4 (3.5) | 6.9 (7.1) |
| Refinement | ||
| Resolution range (Å) | 56.416–3.043 | 55.787–2.403 |
| Reflections used | 55674 | 74686 |
| Rwork/Rfree (%)g | 18.56/23.79 | 19.35/23.29 |
| Number of atoms | ||
| Protein | 19269 | 13102 |
| Ligand | 35 | |
| Water | 9 | 529 |
| Average B factors (Å 2 ) | ||
| Protein | 66.58 | 57.18 |
| Ligand | 97.28 | |
| Water | 35.30 | 49.31 |
| RMS deviations | ||
| Bond length (Å) | 0.004 | 0.004 |
| Bond angles (°) | 1.003 | 0.756 |
| Ramachandran outliers (%) | 0.08 | 0.23 |
| PDB ID | 6EV1 | 6EV2 |
aDESY: German Electron Synchrotron, Germany.
bASU; Asymmetric Unit.
cValues in parentheses are for reflections in the highest resolution bin.
dRsym = ΣhΣi|I(h,i) − <I(h)> |/ΣhΣi I(h,i), where I(h,i) is the intensity of the ith measurement of reflection h and <I(h)> is the corresponding average value for all i measurements.
eRmeas = Rr.i.m. (redundancy-independent merging R-factor) = Σh[N/(N − 1)]1/2Σi(|Ii(h) − <I(h)> |)/ΣhΣiIi(h)
fRp.i.m. (precision-indicating merging R-factor) = Σh[1/(N − 1)]1/2Σi(|Ii(h) − <I(h)>|)/ΣhΣiIi(h).
gRwork = Σ||Fo| − |Fc||/Σ|Fo|, where Rfree is calculated for the 5% test set of reflections.