Table 3.
Data collection and refinement statistics
| BmSUH Apo | BmSUH-Glc | BmSUH-DNJ | BmSUH-DAB | BmSUH-ACR | D247N-Suc | E322Q-Suc | E322Q-GlcF | E322Q-GlcF-Fru | |
|---|---|---|---|---|---|---|---|---|---|
| Data collection | |||||||||
| Beamline | PF BL5A | PF BL5A | PF AR-NW12A | PF BL5A | PF AR-NW12A | PF BL5A | PF BL5A | PF AR-NW12A | PF AR-NW12A |
| Wavelength (Å) | 1.0000 | 1.0000 | 1.0000 | 1.0000 | 1.0000 | 1.0000 | 1.0000 | 1.0000 | 1.0000 |
| Space group | P212121 | P212121 | P212121 | P212121 | P212121 | P212121 | P212121 | P212121 | P212121 |
| Cell dimensions | |||||||||
| a, b, c (Å) | 65.9, 145.7, 153.8 | 64.7, 128.5, 154.0 | 65.6, 146.8, 154.0 | 65.1, 146.4, 153.3 | 65.3, 145.8, 152.9 | 64.9, 128.3, 154.8 | 64.7, 127.9, 154.3 | 64.4, 128.3, 154.4 | 65.4, 147.1, 153.5 |
| Resolution range (Å) | 50–1.85 (1.92–1.85) | 50–1.70 (1.73–1.70) | 50–1.90 (2.00–1.90) | 50–1.75 (1.84–1.75) | 50–1.75 (1.84–1.75) | 50–1.85 (1.95–1.85) | 50–1.84 (1.94–1.84) | 50–1.70 (1.79–1.70) | 50–1.60 (1.69–1.60) |
| Measured reflections | 751,624 | 855,106 | 1,546,590 | 973,471 | 1,815,578 | 479,722 | 727,454 | 662,288 | 1,241,043 |
| Unique reflections | 127,062 | 141,639 | 117,900 | 148,023 | 147,455 | 105,020 | 111,648 | 140,237 | 194,405 |
| Completeness (%) | 100 (100)a | 100 (100) | 100 (100) | 100 (100) | 100 (100) | 95.1 (92.9) | 99.9 (100) | 99.5 (99.1) | 99.7 (100) |
| Redundancy | 5.9 (5.4) | 6.0 (6.0) | 13.1 (12.8) | 6.6 (6.7) | 12.3 (11.9) | 4.6 (3.9) | 6.5 (6.7) | 4.7 (4.3) | 6.4 (6.6) |
| Mean I/σ(I) | 19.5 (2.5) | 13.5 (2.1) | 18.4 (3.0) | 15.4 (2.2) | 18.7 (2.8) | 6.5 (2.2) | 12.4 (2.4) | 7.9 (2.0) | 16.9 (2.6) |
| Rmerge | 0.083 (0.620) | 0.094 (0.769) | 0.099 (0.933) | 0.074 (0.889) | 0.080 (0.805) | 0.120 (0.491) | 0.097 (0.775) | 0.127 (0.683) | 0.061 (0.650) |
| CC1/2 | 0.992 (0.786) | 0.998 (0.674) | 0.999 (0.850) | 0.999 (0.755) | 0.999 (0.846) | 0.985 (0.778) | 0.998 (0.769) | 0.989 (0.672) | 0.999 (0.833) |
| Refinement statistics | |||||||||
| Rwork/Rfree | 0.157/0.186 | 0.155/0.182 | 0.173/0.197 | 0.162/0.184 | 0.199/0.228 | 0.192/0.216 | 0.180/0.211 | 0.183/0.211 | 0.178/0.207 |
| RMSDb | |||||||||
| Bond lengths (Å) | 0.007 | 0.008 | 0.010 | 0.005 | 0.011 | 0.010 | 0.010 | 0.006 | 0.013 |
| Bond angles (degrees) | 1.392 | 1.458 | 1.516 | 1.301 | 1.695 | 1.600 | 1.600 | 1.345 | 1.780 |
| No. of atoms | |||||||||
| Protein | 9,327 | 9,297 | 9,308 | 9,312 | 9,304 | 9,258 | 9,277 | 9,266 | 9,406 |
| Ligand/Ion | 45 | 43 | 51 | 64 | 94 | 52 | 52 | 26 | 85 |
| Water | 1,223 | 1,066 | 872 | 1,021 | 610 | 566 | 740 | 822 | 983 |
| Average B (Å2) | |||||||||
| Protein | 23.6 | 17.7 | 31.6 | 30.4 | 32.1 | 24.7 | 27.9 | 26.6 | 31.2 |
| Ligands | 40.5 | 20.3 | 38.9 | 40.1 | 30.9 | 21.2 | 23.5 | 24.4 | 31.1 |
| Water | 31.6 | 27.2 | 35.7 | 37.2 | 33.6 | 25.1 | 31.1 | 31.5 | 38.0 |
| Ramachandran plot | |||||||||
| Favored (%) | 98.2 | 97.8 | 97.6 | 97.1 | 97.2 | 97.9 | 97.5 | 98.1 | 97.6 |
| Outliers (%) | 0.1 | 0.1 | 0.1 | 0.1 | 0.0 | 0.2 | 0.2 | 0.2 | 0.1 |
| PDB codes | 6LGA | 6LGB | 6LGC | 6LGD | 6LGE | 6LGF | 6LGG | 6LGH | 6LGI |
a The values for the highest resolution shells are given in parentheses.
b Root mean square deviation.