Table 2.
Data collection and refinement statistics for WT SaAM.
| Data collection statistics | PDB ID 6M6T |
|---|---|
| Wavelength (Å) | 0.999999 |
| Resolution range (Å) | 29.82–2.75 (2.80–2.75) |
| Space group | P 21 21 21 |
| Unit cell dimensions | 103.7 216.1 224.5 |
| Total number of reflections | 921,329 (37,365) |
| Number of unique reflections | 129,800 (6,317) |
| Multiplicity | 7.1 (5.9) |
| Completeness (%) | 98.9 (98.1) |
| Mean I/σ(I) | 10.5 (2.1) |
| Wilson B factor (Å2) | 42.78 |
| Rmerge | 0.136 (0.840) |
| Rmeas | 0.147 (0.924) |
| Rpim | 0.055 (0.377) |
| CC1/2 | 0.996 (0.745) |
| Refinement statistics | |
|---|---|
| Resolution range (Å) | 29.82–2.75 (2.85–2.75) |
| R factor | 0.2054 (0.2865) |
| Rfree (5%) | 0.2869 (0.3852) |
| Number of atoms | |
| Protein | 32,590 |
| Acarbose and derivatives | 554 |
| Water | 252 |
| Number of protein residues | |
| Chain A | 496 |
| Chain B | 497 |
| Chain C | 499 |
| Chain D | 496 |
| Chain E | 497 |
| Chain F | 496 |
| Chain G | 498 |
| Chain H | 495 |
| RMSD for bonds (Å) | 0.010 |
| RMSD for angles (deg) | 1.128 |
| Estimated coordinate error (ML, Å) | 0.41 |
| Ramachandran favored (%) | 94.24 |
| Ramachandran outliers (%) | 0.00 |
| Average isotropic B factor (Å2) | 50.59 |
| Chain A | |
| Protein | 54.75 |
| Glycosyl-enzyme intermediate | 62.23 |
| Acarbose in the transglycosylation site | 76.82 |
| Water | 46.72 |
| Chain B | |
| Protein | 53.64 |
| Glycosyl-enzyme intermediate | 53.34 |
| Acarbose in the transglycosylation site | 63.26 |
| Water | 46.74 |
| Chain C | |
| Protein | 44.06 |
| Glycosyl-enzyme intermediate | 42.72 |
| Acarbose in the transglycosylation site | 55.07 |
| Water | 39.06 |
| Chain D | |
| Protein | 48.31 |
| Glycosyl-enzyme intermediate | 55.84 |
| Acarbose in the transglycosylation site | 73.72 |
| Water | 41.95 |
| Chain E | |
| Protein | 43.58 |
| Glycosyl-enzyme intermediate | 41.77 |
| Acarbose in the transglycosylation site | 57.46 |
| Water | 41.99 |
| Chain F | |
| Protein | 48.23 |
| Glycosyl-enzyme intermediate | 52.59 |
| Acarbose in the transglycosylation site | 73.45 |
| Water | 44.17 |
| Chain G | |
| Protein | 50.20 |
| Acarbose by the catalytic residue | 66.39 |
| Acarbose in the transglycosylation site | 74.94 |
| Water | 43.41 |
| Chain H | |
| Protein | 61.05 |
| Glycosyl-enzyme intermediate | 63.28 |
| Acarbose in the transglycosylation site | 68.97 |
| Water | 45.96 |
| Real-space correlation coefficient of ligands | |
| Chain A | |
| Glycosyl-enzyme intermediate | 0.88 |
| Acarbose in the transglycosylation site | 0.79 |
| Chain B | |
| Glycosyl-enzyme intermediate | 0.91 |
| Acarbose in the transglycosylation site | 0.87 |
| Chain C | |
| Glycosyl-enzyme intermediate | 0.95 |
| Acarbose in the transglycosylation site | 0.92 |
| Chain D | |
| Glycosyl-enzyme intermediate | 0.86 |
| Acarbose in the transglycosylation site | 0.88 |
| Chain E | |
| Glycosyl-enzyme intermediate | 0.91 |
| Acarbose in the transglycosylation site | 0.86 |
| Chain F | |
| Glycosyl-enzyme intermediate | 0.89 |
| Acarbose in the transglycosylation site | 0.82 |
| Chain G | |
| Acarbose by the catalytic residue | 0.89 |
| Acarbose in the transglycosylation site | 0.81 |
| Chain H | |
| Glycosyl-enzyme intermediate | 0.86 |
| Acarbose in the transglycosylation site | 0.86 |
Statistics for the highest-resolution shell are given in parentheses.