Crystallographic statistics
. | CB2-Fab . | CB3s-Fab/BR3 complex . |
|---|---|---|
| Data collection | ||
| Space group | P1 | I213 |
| Cell dimensions | ||
| a,b,c, Å | 38.7, 73.0, 90.0 | 146.4 |
| α, β, γ, ° | 109.4, 101.0, 96.1 | |
| Resolution, Å* | 50-1.95 (2.02-1.95) | 50-2.60 (2.69-2.60) |
| Rsym*† | 0.074 (0.366) | 0.064 (0.440) |
| |I/GI|* | 6.9 (1.9) | 11.7 (3.7) |
| Completeness, %* | 98.0 (91.8) | 100 (100) |
| Redundancy | 3.36 | 11.36 |
| Asymmetric unit | 2 CB2 Fab fragments | 1 CB3s-BR3 complex |
| Refinement | ||
| Resolution, Å | 30-1.95 | 30-2.6 |
| No. reflections | 63 790 | 15 951 |
| Rwork/Rfree‡ | 19.9/23.3 | 19.6/25.3 |
| No. atoms | ||
| Protein | 6417 | 3448 |
| Ligand/ion | 0 | 0 |
| Water | 58 | 27 |
| RMS deviations | ||
| Bond lengths, Å | 0.010 | 0.010 |
| Bonded Bs, Å2 | 2.7 | 2.5 |
| Bond angles, ° | 1.12 | 1.25 |
| Ramachandran plot, % residues | ||
| Most favored | 90.6 | 90.5 |
| Additionally allowed | 8.4 | 8.2 |
| Generously allowed | 0.6 | 1.0 |
| Disallowed | 0.4 | 0.3 |
. | CB2-Fab . | CB3s-Fab/BR3 complex . |
|---|---|---|
| Data collection | ||
| Space group | P1 | I213 |
| Cell dimensions | ||
| a,b,c, Å | 38.7, 73.0, 90.0 | 146.4 |
| α, β, γ, ° | 109.4, 101.0, 96.1 | |
| Resolution, Å* | 50-1.95 (2.02-1.95) | 50-2.60 (2.69-2.60) |
| Rsym*† | 0.074 (0.366) | 0.064 (0.440) |
| |I/GI|* | 6.9 (1.9) | 11.7 (3.7) |
| Completeness, %* | 98.0 (91.8) | 100 (100) |
| Redundancy | 3.36 | 11.36 |
| Asymmetric unit | 2 CB2 Fab fragments | 1 CB3s-BR3 complex |
| Refinement | ||
| Resolution, Å | 30-1.95 | 30-2.6 |
| No. reflections | 63 790 | 15 951 |
| Rwork/Rfree‡ | 19.9/23.3 | 19.6/25.3 |
| No. atoms | ||
| Protein | 6417 | 3448 |
| Ligand/ion | 0 | 0 |
| Water | 58 | 27 |
| RMS deviations | ||
| Bond lengths, Å | 0.010 | 0.010 |
| Bonded Bs, Å2 | 2.7 | 2.5 |
| Bond angles, ° | 1.12 | 1.25 |
| Ramachandran plot, % residues | ||
| Most favored | 90.6 | 90.5 |
| Additionally allowed | 8.4 | 8.2 |
| Generously allowed | 0.6 | 1.0 |
| Disallowed | 0.4 | 0.3 |
RMS indicates root mean square. To convert Å to nm, multiply by 0.1.
Numbers in parentheses refer to the highest resolution shell.
Rsym = Σ |I— 〈I 〉|/Σ I. 〈I 〉 is the average intensity of symmetry related observations of a unique reflection.
R = Σ |Fo — Fc|/ΣFo. Rfree is calculated as R, but for 10% of the reflections that have been excluded from refinement.