Table 2.
X-ray crystallography data collection and refinement statistics of DARPin/eGFP complexes
| Short names, selection names | DP1, 3G190.24 | DP2, 2G156 | DP4, 2G71 |
|---|---|---|---|
| PDB ID | 9F22 | 9F23 | 9F24 |
| Data statistics | |||
| Resolution range | 40.43–2.20 (2.27–2.20) | 48.08–1.59 (1.63–1.59) | 43.02–2.06 (2.18–2.06) |
| Space group | P3221 | P21 | I4 |
| Unit cell | 77.04 77.04 152.47 90.0 90.0 120.0 | 61.87 95.16 69.47 90.0 115.76 90.0 | 136.03 136.03 75.21 90.0 90.0 90.0 |
| Total reflections | 266,569 (24,113) | 641,964 (37,974) | 360,597 (57,114) |
| Unique reflections | 27,210 (2676) | 95,818 (3412) | 42,465 (6598) |
| Multiplicity | 9.7 (10.4) | 6.7 (11.1) | 8.5 (8.7) |
| Completeness (%) | 99.62 (99.41) | 98.63 (92.94) | 98.90 (96.60) |
| Mean I/sigma(I) | 7.3 (1.1) | 14.12 (2.20) | 10.75 (0.96) |
| Wilson B-factor | 48.45 | 15.06 | 50.77 |
| R-merge | 0.196 (2.815) | 0.086 (0.859) | 0.074 (1.362) |
| R-meas | 0.207 (2.960) | 0.093 (0.947) | 0.086 (1.574) |
| R-pim | 0.066 (0.910) | n.d. | n.d. |
| CC1/2 | 0.997 (0.415) | 0.999 (0.836) | 0.998 (0.421) |
| Refinement statistics | |||
| Resolution range | 40.43–2.20 (2.27–2.20) | 48.08–1.59 (1.61–1.59) | 43.02–2.06 (2.11–2.06) |
| Reflections used in refinement | 27,210 (2676) | 95,818 (2976) | 42,465 (2794) |
| Reflections used for R-free | 1397 (146) | 4667 (160) | 2124 (140) |
| R-work | 0.1741 | 0.1736 | 0.1822 |
| R-free | 0.2229 | 0.2117 | 0.2216 |
| Number of non-hydrogen atoms | 3189 | 6867 | 3054 |
| Macromolecules | 3002 | 5902 | 2771 |
| Ligands | 31 | 221 | 22 |
| Solvent | 156 | 744 | 261 |
| Protein residues | 383 | 702 | 354 |
| RMS(bonds) | 0.009 | 0.011 | 0.012 |
| RMS(angles) | 1.44 | 1.51 | 1.65 |
| Ramachandran favored (%) | 98.67 | 98.41 | 98.56 |
| Ramachandran allowed (%) | 1.06 | 1.59 | 1.44 |
| Ramachandran outliers (%) | 0.27 | 0.00 | 0.00 |
| Rotamer outliers (%) | 1.23 | 1.55 | 2.35 |
| Clashscore | 5.34 | 7.61 | 7.07 |
| Average B-factor | 58.28 | 20.63 | 53.87 |
| Macromolecules | 58.44 | 18.76 | 53.39 |
| Ligands | 50.58 | 31.82 | 41.76 |
| Solvent | 56.70 | 32.11 | 59.93 |