Table 2.
Crystallographic data collection and refinement statistics. Statistics for the highest resolution shell are shown in parentheses. CC, correlation coefficient.
| construct | 1TEL-flex-vWa | 3TEL-rigid-DARPin |
|---|---|---|
| PDB ID | 7N1O | 7N2B |
| data collection | ||
| X-ray source | SSRL 9–2 | SSRL 9–2 |
| wavelength | 0.979460 | 0.979460 |
| detector type | Pilatus 6M PAD | Pilatus 6M PAD |
| detector distance (mm) | 350 | 350 |
| resolution range | 38.16–2.77 (2.869–2.77) | 40.16–3.221 (3.336–3.221) |
| space group | P 65 | P 1 21 1 |
| cell a, b, c (Å) | 103.396, 103.396, 56.55 | 45.962, 63.625, 166.005 |
| cell α, β, γ (°) | 90, 90, 120 | 90, 90.162, 90 |
| total reflections | 47 554 (5106) | 46 124 (4911) |
| unique reflections | 8679 (878) | 13 842 (1491) |
| multiplicity | 5.5 (5.8) | 3.3 (3.3) |
| completeness (%) | 97.10 (97.99) | 87.26 (95.36) |
| I/σI | 18.35 (2.88) | 10.98 (2.46) |
| Wilson B-factor | 71.05 | 84.40 |
| R-merge | 0.05193 (0.6253) | 0.07087 (0.5057) |
| R-meas | 0.05753 (0.6876) | 0.08449 (0.6052) |
| R-pim | 0.024 (0.2779) | 0.04539 (0.3275) |
| CC1/2 | 0.999 (0.899) | 0.999 (0.906) |
| CC* | 1 (0.973) | 1 (0.975) |
| refinement | ||
| reflections used in refinement | 8667 (878) | 13 776 (1480) |
| reflections used for R-free | 432 (44) | 681 (69) |
| R-work | 0.2030 (0.3449) | 0.2262 (0.3233) |
| R-free | 0.2285 (0.3904) | 0.2425 (0.3735) |
| CC (work) | 0.965 (0.802) | 0.956 (0.849) |
| CC (free) | 0.942 (0.519) | 0.969 (0.720) |
| number of non-H atoms | 1932 | 6067 |
| macromolecule atoms | 1921 | 6067 |
| ligands | 3 | 0 |
| water | 8 | 0 |
| protein residues | 257 | 806 |
| bond length RMS deviations | 0.009 | 0.003 |
| bond angle RMS deviations | 0.86 | 0.56 |
| Ramachandran stats (%) | ||
| favoured (%) | 98.04 | 98.36 |
| allowed (%) | 1.96 | 1.64 |
| outliers (%) | 0.00 | 0.00 |
| rotamer outliers (%) | 0.00 | 0.00 |
| clashscore | 8.23 | 4.73 |
| B-factors (Å2) | ||
| average B-factor | 75.23 | 92.51 |
| macromolecules | 75.26 | 92.51 |
| ligands | 92.60 | N/A |
| water | 61.89 | N/A |
| number of TLS groups | 4 | 6 |