Table 1. Crystallographic data collection and refinement statistics.
| Data statistics | gB Dom-II | SM5-1 Fab | Dom-II-SM5-1 Fab complex |
| Wavelength (Å) | 0.91841 | 0.91841 | 0.91841 |
| X-ray source, detector | Bessy BL14.1, Rayonics MX-225 3×3 CCD | Bessy BL14.1, Rayonics MX-225 3×3 CCD | Bessy BL14.1, Rayonics MX-225 3×3 CCD |
| Space group | P6122 | P41212 | P21 |
| Unit cell parameters | a = b = 89.9 Å, c = 75.7 Å, α = β = 90°, γ = 120° | a = b = 92.6 Å,c = 124.6 Å, α = β = γ = 90° | a = 43.1 Å, b = 69.4 Å, c = 101.0 Å, α = γ = 90°, β = 99.7° |
| Matthews Coefficient (Å3/Da−1) | 3.04 | 2.55 | 2.35 |
| No. molecules/ASU | 1 | 1 | 1 |
| Solvent content (%) | 59 | 51 | 47 |
| Resolution (Å)+ | 1.76 (1.81–1.76) | 1.87 (1.98–1.87) | 2.11 (2.16–2.11) |
| No. of reflections (Unique) | 18,070 (1,297) | 45,558 (7,187) | 33,553 (2,475) |
| Redundancy+ | 10.7 (11.1) | 8.1 (8.2) | 3.2 (3.2) |
| Completeness (%)+ | 98.1 (97.2) | 99.9 (99.2) | 98.5 (98.6) |
| Mean I/(σI)+ | 26.04 (3.1) | 27.8 (5.8) | 12.4 (2.3) |
| R sym (%)+ | 5.3 (93.5) | 5.9 (40.2) | 7.7 (65.9) |
| Wilson B-factor (Å2) | 34.3 | 30.3 | 39.9 |
| Refinement statistics | |||
| Final R -factor (%) | |||
| Working set | 20.18 | 18.60 | 18.02 |
| Working set+test set | 20.31 | 18.83 | 18.31 |
| Free R-factor (%)# | 22.82 | 23.15 | 23.76 |
| R. m. s. deviations | |||
| Bond lengths (Å) | 0.010 | 0.019 | 0.017 |
| Bond angles (°) | 1.387 | 2.034 | 1.86 |
| Mean B-value (Å2) | |||
| Protein atoms | 36.3 | 30.3 (heavy chain), 29.0 (light chain) | 38.1 (Dom-II), 37.0 (heavy chain), 39.0 (light chain) |
| Solvent/additional molecules | 41.5 (solvent molecules) | 33.3 (solvent), 39.8 (formate), 29.4 (Na+ atoms) | 39.9 (solvent), 66.5 (Hepes molecule), 39.2 (ethylene glycol) |
| Anisotropic overall scaling factors (Å2) | |||
| B11, B22, B33 | 0.33, 0.33, −1.08 | −0.10, −0.10, 0.21 | 0.76, −0.87, 0.07 |
| B12, B13, B23 | 0.33, 0.0, 0.0 | 0.0, −0.0, 0.0 | −0.0, 0.22, −0.0 |
| No. of protein atoms | 963 | 1723 (heavy chain), 1619 (light chain) | 904 (Dom-II), 1738 (heavy chain), 1591 (light chain) |
| No. of additional molecules/atoms | 76 | 386 (solvent), 7 (formate molecules), 2 (Na+ atoms) | 243 (solvent), 1 (HEPES molecule), 3 (ethylene glycol molecules) |
| Ramachandran plot (%) ## | |||
| preferred regions/allowed/outlier | 98.9/1.1/0.0 | 96.3/3.2/0.5 | 95.4/3.9/0.7 |
+
Numbers in parentheses are for the highest-resolution shell.
#
5% of reflections have been chosen as R free set.
##
Calculated with program COOT [67].