Table S1.
Data collection and refinement statistics for CL40 Fab/gHgL/gp42(47–81) crystals
| Anisotropy correction | |||
| Before | After | ||
| Beamlines for screening/data collection | 12–2 SSRL (SLAC)/21-ID-D LS-CAT (APS) | — | |
| Wavelength, Å (energy, eV) | 0.9998 Å (12,401 eV) at 21-ID-D, LS-CAT | — | |
| Space group | P 21 21 21 | — | |
| Unit cell dimensions | |||
| a, b, c, Å | 96.38, 133.13, 254.13 | — | |
| α, β, γ, ° | 90, 90, 90 | — | |
| Data collection, XDS | |||
| Resolution, Å | 48.19–3.10 (3.21–3.10) | 48.19–3.10 (3.21–3.10) | |
| Total reflections | 897,266 (89,916) | 891,949 (84,726) | |
| Unique reflections | 60,129 (5,907) | 60,099 (3,550) | |
| Redundancy | 14.9 (15.2) | 14.8 (14.4) | |
| Completeness, % | 100 (100) | 90.7 (56.7) | |
| I/sI | 11.7 (1.8) | 11.4 (1.8) | |
| Wilson B-factor | 76 | 59 | |
| Rmerge | 0.219 (1.837) | 0.216 (1.821) | |
| CC 1/2 | 0.998 (0.748) | 0.998 (0.689) | |
| CC* | 1.000 (0.925) | 0.999 (0.903) | |
| Ellipsoid truncation resolution limits | NA | a*=3.6 Å, b*=2.9 Å, c*=3.0 Å | |
| Refinement statistics (PHENIX 1.11.1–2575) | |||
| Resolution, Å | 22.74–3.10 (3.21–3.10) | ||
| Reflections used | 54,391 (3,343) | ||
| Reflections used for Rfree | 2,707 (161) | ||
| Rwork/Rfree | 0.247/0.299 | ||
| Number of atoms | |||
| Total | 18,663 | ||
| Protein | 18,663 | ||
| Ligand/ion | 0 | ||
| Water | 0 | ||
| B-factors | |||
| Protein | 61 | ||
| Ligand/ion | NA | ||
| Water | NA | ||
| Ramachandran statistics | |||
| Total accepted, % | 99.7 | ||
| Outliers, % | 0.3 | ||
| rmsd | |||
| Bond lengths, Å | 0.003 | ||
| Bond angles, ° | 0.63 | ||
| Molprobity clashscore | 4.3 | ||
Data collected from a single crystal. Values in parentheses are for the last resolution shell. R = Σ||Fobs| − |Fcalc||/Σ|Fobs|, where Rwork is calculated from this general formula using all reflections included in the refinement of the crystal structure model, and Rfree is calculated from a 5% random sample of reflections not included at any stage in the refinement of the crystal structure model. —, unchanged; NA, not applicable; XDS, X-ray detector software.