Table 1. Data collection and refinement statistics.
| RsPIPS-Δ6N | RsPIPS-FL | |
|---|---|---|
| Wavelength (Å) | 0.979 | 0.979 |
| Resolution range collected (Å) | 103.92–2.50 (2.60–2.50) | 167.3–3.613 (3.97–3.61) |
| Resolution range used in refinement(Å) | 14.92–2.502 (2.591–2.502) | 167.3–3.613 (3.742–3.613) |
| Space group | P 21 21 2 | P 21 |
| Unit cell | a=48.63 | a=89.00 |
| b=94.069 | b=62.49 | |
| c=103.92 | c=169.76 | |
| β=99.77 | ||
| Total reflections | 320,975 (21,993) | 78,622 (18,367) |
| Unique reflections | 16,784 (1,453) | 21,268 (1,996) |
| Multiplicity | 19.0 (13.6) | 3.7 (3.8) |
| Completeness (%) | 98.2 (84.5) | 98.9 (97.9) |
| Mean I/sigma(I) | 9.9 (1.7) | 5.0 (1.4) |
| Wilson B-factor | 43.74 | 79.46 |
| Rmerge | 0.267 (1.654) | 0.252 (0.930) |
| Rmeas | 0.281 (1.775) | 0.294 (1.087) |
| CC(1/2) | 0.999 (0.636) | 0.991 (0.616) |
| Resolution where I/sigma(I) drops below 2.0 (overall) | 2.59 | 3.89 |
| Resolution where I/sigma(I) drops below 2.0 (along h) | 2.50 | 4.09 |
| Resolution where I/sigma(I) drops below 2.0 (along k) | 3.25 | 4.09 |
| Resolution where I/sigma(I) drops below 2.0 (along l) | 2.61 | 3.62 |
| Resolution where CC(1/2) drops below 0.5 (overall) | 2.50 | 3.62 |
| Resolution where CC(1/2) drops below 0.5 (along h) | 2.50 | 3.84 |
| Resolution where CC(1/2) drops below 0.5 (along k) | 3.34 | 4.05 |
| Resolution where CC(1/2) drops below 0.5 (along l) | 2.59 | 3.62 |
| Reflections used in refinement | 16,891 (1,453) | 21,268 (1,986) |
| Reflections used for Rfree | 824 (58) | 1,043 (117) |
| Rwork | 0.2284 (0.3326) | 0.2801 (0.3918) |
| Rfree | 0.2520 (0.3627) | 0.2997 (0.4246) |
| Number of atoms (all non-hydrogen) | 2,952 | 10,845 |
| Number of atoms (protein) | 2,586 | 10,350 |
| Number of atoms (ligands) | 333 | 495 |
| Protein residues | 338 | 1,358 |
| RMS (bonds) | 0.003 | 0.004 |
| RMS (angles) | 0.72 | 1.07 |
| Ramachandran favoured (%) | 98 | 97 |
| Ramachandran allowed (%) | 2 | 1.9 |
| Ramachandran outliers (%) | 0 | 0.1 |
| Rotamer outliers (%) | 1.8 | 1.7 |
| Clashscore | 2.87 | 8.53 |
| Average B-factor (all atoms) | 70.55 | 76.53 |
| Average B-factor (protein) | 70.89 | 77.17 |
| Average B-factor (ligands) | 69.59 | 63.13 |
| Average B-factor (solvent) | 53.66 | |
| Number of TLS groups | 2 |
Statistics for the highest-resolution shell are shown in parentheses; RMS, root mean square; TLS, Translation-Libration-Screw.