TABLE 1.
Data collection and refinement statistics
Values in parentheses are of the high-resolution bin.
| Free hG9C | h9GC-LacNAc | hG9C-BIPA | hG9C-SiaLac | |
|---|---|---|---|---|
| Data collection | ||||
| Beamline | PF-AR NW12A | PF-AR NW12A | PF-BL5A | PF-AR NW12A |
| Temperature (K) | 100 | 100 | 100 | 100 |
| Wavelength (Å) | 1.0 | 1.0 | 1.0 | 1.0 |
| Resolution range (Å) | 50.00–1.50 (1.55–1.50) | 50.00–2.34 (2.38–2.34) | 50.00–1.57 (1.60–1.57) | 50.00–1.99 (2.02–1.99) |
| No. of measured refinements | 105,029 | 68,565 | 96,753 | 55,160 |
| No. of unique refinements | 22,811 | 6,135 | 19,985 | 9,959 |
| Redundancy | 4.6 (4.5) | 11.2 (11.2) | 4.8 (3.9) | 5.5 (5.1) |
| Completeness (%) | 99.4 (99.5) | 100.0 (100.0) | 99.5 (99.9) | 99.7 (95.5) |
| Mean Io/σ(Io) | 10.3 (3.96) | 8.7 (7.4) | 16.6 (3.5) | 16.4 (7.9) |
| Rmergea (%) | 7.3 (39.7) | 7.5 (38.5) | 5.5 (38.7) | 4.7 (21.5) |
| Space group | P63 | P63 | P63 | P63 |
| Unit cell parameters (Å) | a = b = 70.6, c = 50.1, γ = 120.0 | a = b = 70.8, c = 50.2, γ = 120.0 | a = b = 71.0, c = 49.7, γ = 120.0 | a = b = 70.8, c = 50.5, γ = 120.0 |
| Refinement | ||||
| Resolution range (Å) | 26.10–1.50 (1.59–1.50) | 38.85–2.34 (2.49–2.34) | 35.50–1.57 (1.67–1.57) | 30.64–1.99 (2.11–1.99) |
| No. of refinementsb | 21,979 (3,441) | 5,989 (937) | 19,402 (3,046) | 9,744 (1,548) |
| Completeness (%) | 96.0 (90.9) | 97.5 (92.8) | 96.5 (91.7) | 97.8 (93.6) |
| Rfactor (%) | 18.4 (22.1) | 18.5 (18.0) | 19.1 (22.8) | 18.8 (19.0) |
| Rfree (%) | 20.5 (25.9) | 23.1 (25.6) | 21.2 (25.5) | 22.6 (22.9) |
| r.m.s.d.c bond lengths (Å) | 0.005 | 0.005 | 0.005 | 0.006 |
| r.m.s.d.c bond angles (°) | 1.5 | 1.5 | 1.5 | 1.5 |
| Ramachandran plot | ||||
| Most favored region (%) | 86.2 | 83.6 | 87.1 | 85.3 |
| Additional allowed region (%) | 13.8 | 15.5 | 12.9 | 13.8 |
| B-factor (Å2) | ||||
| Protein | 15.2 | 29.9 | 19.9 | 28.1 |
| Ligand | – | 30.6 | 30.2 | 41.9 |
| Solvent | 30.4 | 49.4 | 34.5 | 49.8 |
| PDB code | 3NV1 | 3NV2 | 3NV3 | 3NV4 |
a Rmerge = ΣΣ|Ii − 〈I〉|/Σ〈I〉.
b Reflections (Io > 0.0) were used for refinement calculations.
c r.m.s.d., root mean square deviation.