TABLE 1.
X-ray data collection and refinement statistics
OXL, oxalate; EDO, 1,2-ethanediol; PEG, 2-(2-hydroxyethoxy)ethanol; PGE, 2-[2-(2-hydroxyethoxy)ethoxy]ethanol; PG4, 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol; r.m.s.d., root mean square; 5FβGlc, 5-fluoro-β-glucosyl; ESRF, European Synchrotron Radiation Facility; SO4, sulfate.
| Name (Protein Data Bank code) |
|||
|---|---|---|---|
| Free enzyme (4b9y) | 5FβGlc (4ba0) | Acarbose (4b9z) | |
| Data collection | |||
| Beamline | Diamond I02 | ESRF ID29 | ESRF14-4 |
| Space group | P622 | P622 | P622 |
| Cell dimensions | |||
| a, b, c (Å) | 197.3, 197.3, 103.0 | 197.2, 197.2, 103.1 | 196.9, 196.9, 102.8 |
| α, β, γ (°) | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 |
| Resolution (Å) (outer shell) | 49.85–1.90 (2.00–1.90) | 44.48–1.85 (1.95–1.85) | 51.38–2.0 (2.11–2.00) |
| Rmerge | 0.10 (0.52) | 0.10 (0.52) | 0.11 (0.46) |
| I/σI | 21.5 (6.0) | 19.8 (5.9) | 22.2 (7.4) |
| Completeness (%) | 100.0 (100.0) | 100.0 (100.0) | 100.0 (100.0) |
| Redundancy | 22.0 | 20.8 | 21.5 |
| Refinement | |||
| Resolution (Å) | 49.3–1.90 | 44.5–1.85 | 49.7–2.00 |
| No. reflections | 92,667 | 100,216 | 79,078 |
| Rwork/Rfree | 0.16/0.19 | 0.17/0.19 | 0.16/0.19 |
| No. atoms | |||
| Protein | 6,273 | 6,270 | 6,251 |
| Ligand | 93 | 80 | 142 |
| Water | 647 | 557 | 444 |
| B-factors (Å2) | |||
| Protein (TLS refinement) | 27.9 | 31.2 | 29.3 |
| Water | 33.8 | 36.8 | 32.4 |
| Ligands | SO4, 80.8; PG4, 44.8; OXL, 42.7; EDO, 48.2 | 5FβGlc, 21.2; SO4, 71.3; PGE, 47.7; Arg, 48.2; PEG, 34.4; EDO, 53.8 | Acarbose, 40.2; SO4, 55.3; OXL, 55.1; PEG, 37.5; EDO, 53.1 |
| r.m.s.d. | |||
| Bond lengths (Å) | 0.007 | 0.006 | 0.007 |
| Bond angles (°) | 1.1 | 1.1 | 1.1 |