Table 1. Data collection and refinement statistics.
| Tetra-ac NCP No. 1 | Tetra-ac NCP No. 2 | Tetra-ac NCP No. 3 | Unmodified NCP No. 1 | Unmodified NCP No. 2 | Unmodified NCP No. 3 | |
|---|---|---|---|---|---|---|
| Wavelength (Å) | 1.00 | 1.00 | 1.00 | 1.00 | 1.00 | 1.00 |
| Resolution range (Å) | 19.98–2.40 (2.49–2.40)§ | 20.00–2.40 (2.49–2.40) | 19.95–2.40 (2.49–2.40) | 19.92–2.20 (2.28–2.20) | 20.00–2.20 (2.28–2.20) | 19.99–2.20 (2.28–2.20) |
| Space group | P212121 | P212121 | P212121 | P212121 | P212121 | P212121 |
| Unit cell dimensions (a, b, c) (Å) | 106.23, 110.03, 181.88 | 105.95, 110.09, 181.61 | 106.52, 110.12, 182.55 | 106.39, 110.04, 182.30 | 106.19, 109.96, 181.89 | 106.26, 109.85, 182.13 |
| Angles (α, β, γ) (o) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Total reflections | 489880 (40026) | 475880 (37561) | 513615 (37941) | 783773 (70564) | 773431 (68741) | 782179 (73316) |
| Unique reflections | 83706 (8086) | 83428 (8063) | 84098 (7279) | 108435 (10640) | 107079 (10388) | 108421 (10729) |
| Multiplicity | 5.9 (5.0) | 5.7 (4.7) | 6.2 (5.2) | 7.2 (6.6) | 7.2 (6.6) | 7.2 (6.8) |
| Completeness (%) | 99.93 (99.38) | 99.95 (99.66) | 99.70 (99.83) | 99.62 (98.87) | 98.85 (97.01) | 99.99 (99.98) |
| Mean I/σ(I) | 8.17 (1.96) | 6.85 (1.70) | 8.90 (1.47) | 11.34 (2.15) | 13.37 (1.84) | 8.93 (2.02) |
| Wilson B-factor | 47.98 | 49.96 | 52.53 | 46.34 | 43.79 | 41.83 |
| Rmerge | 0.1273 (0.9111) | 0.1581 (0.9594) | 0.1150 (1.295) | 0.08716 (0.9533) | 0.07906 (0.9492) | 0.1185 (1.002) |
| Rmeas | 0.1400 | 0.1737 | 0.1257 | 0.0939 | 0.0851 | 0.1277 |
| CC1/2‡ | 0.995 (0.587) | 0.987 (0.514) | 0.996 (0.501) | 0.998 (0.681) | 0.999 (0.762) | 0.996 (0.687) |
| CC* | 0.999 (0.860) | 0.997 (0.824) | 0.999 (0.817) | 1.000 (0.900) | 1.000 (0.930) | 0.999 (0.902) |
| Reflections used for | ||||||
| Rwork | 0.1982 (0.2980) | 0.1974 (0.3003) | 0.1975 (0.3268) | 0.2014 (0.2866) | 0.1920 (0.2596) | 0.1963 (0.2596) |
| Rfree | 0.2334 (0.3574) | 0.2361 (0.3498) | 0.2379 (0.3777) | 0.2286 (0.3265) | 0.2327 (0.2704) | 0.2395 (0.2975) |
| Number of non-hydrogen atoms | 12460 | 12350 | 12352 | 12530 | 12519 | 12636 |
| Macromolecules | 12139 | 12139 | 12139 | 12127 | 12127 | 12127 |
| Ligands | 14 | 14 | 14 | 14 | 14 | 14 |
| Water | 307 | 197 | 199 | 389 | 378 | 495 |
| Protein residues | 1077 | 1077 | 1077 | 1075 | 1075 | 1075 |
| RMSD† | ||||||
| Bonds (Å) | 0.003 | 0.004 | 0.003 | 0.003 | 0.007 | 0.004 |
| Angles (o) | 0.64 | 0.66 | 0.66 | 0.64 | 0.89 | 0.67 |
| Ramachandran favored (%) | 98.67 | 98.94 | 98.94 | 98.40 | 98.40 | 98.40 |
| Ramachandran allowed (%) | 1.06 | 0.93 | 0.79 | 1.33 | 1.33 | 1.33 |
| Ramachandran outliers (%) | 0.27 | 0.13 | 0.27 | 0.27 | 0.27 | 0.27 |
| Clashscore | 3.14 | 3.65 | 3.01 | 2.69 | 2.65 | 2.28 |
| Average B-factor (Å2) | 69.50 | 71.60 | 74.90 | 67.00 | 65.90 | 62.20 |
| Macromolecules | 69.90 | 72.00 | 75.30 | 67.50 | 66.30 | 62.80 |
| Ligands | 81.70 | 85.40 | 91.10 | 80.90 | 78.10 | 74.10 |
| Solvent | 51.00 | 51.20 | 53.60 | 51.90 | 50.80 | 48.50 |
| PDB ID | 5AV5 | 5AVB | 5AVC | 5AV6 | 5AV8 | 5AV9 |
§Values in parentheses are for highest resolution shell.
‡CC1/2, percentage of correlation between intensities from random half-datasets60.
†RMSD, root-mean-square deviation.