Table 1.
Data collection and refinement statistics.
| LNG binder (holo) (PDB ID: 9BK5) | B10_CYTX binder (holo) (PDB ID: 9BK6) | SHRT_binder (apo) (PDB ID: 9BK7) | |
|---|---|---|---|
| Resolution range | 34.06 – 2.68 (2.85 – 2.68) | 33.17 – 2.00 (2.05 – 2.00) | 32.17 – 2.58 (2.84 – 2.58) |
| Space group | I 41 2 2 | P 21 21 21 | I 41 2 2 |
| Unit cell | 77.79, 77.79, 173.52; 90, 90, 90 | 34.56, 63.66, 77.72; 90, 90, 90 | 75.33, 75.33, 108.34; 90, 90, 90 |
| Unique reflections | 9109 (1483) | 12102 (864) | 5179 (1262) |
| Multiplicity | 24.3 (25.8) | 6.4 (6.2) | 24.6 (25.2) |
| Completeness (%) | 99.86 (99.53) | 99.7 (99.7) | 99.83 (99.92) |
| Mean I/sigma(I) | 17.12 (1.08) | 10.4 (2.6) | 13.30 (4.13) |
| Wilson B-factor | 82.46 | 33.64 | 60.21 |
| R-merge | 0.105 (3.172) | 0.088 (0.599) | 0.246 (1.069) |
| R-pim | 0.022 (0.631) | 0.041 (0.281) | 0.051 (0.215) |
| CC* | 0.999 (0.522) | 0.994 (0.929) | 0.999 (0.982) |
| Reflections used in refinement | 7836 (1264) | 12047 (2928) | 5179 (1262) |
| R-work | 0.2387 (0.3049) | 0.2496 (0.3301) | 0.1970 (0.2954) |
| R-free | 0.2681 (0.3349) | 0.2850 (0.4167) | 0.2235 (0.3560) |
| Number of non-hydrogen atoms | 1118 | 1298 | 739 |
| macromolecules | 1118 | 1241 | 739 |
| solvent | 0 | 57 | 0 |
| Protein residues | 146 | 161 | 102 |
| RMS(bonds) | 0.003 | 0.002 | 0.004 |
| RMS(angles) | 0.55 | 0.45 | 0.62 |
| Ramachandran favored (%) | 92.25 | 96.82 | 97.00 |
| Ramachandran allowed (%) | 7.75 | 2.55 | 3.00 |
| Ramachandran outliers (%) | 0.0 | 0.64 | 0.00 |
| Average B-factor | 101.38 | 48.62 | 67.50 |
| macromolecules | 101.38 | 48.61 | 67.50 |
| solvent | n/a | 48.81 | n/a |
The highest-resolution shell are shown in parentheses.