TABLE 1.
Data collection and refinement statistics
Values in parentheses indicate the outer resolution shell.
|
UmAbf62A |
PaAbf62A |
||||
|---|---|---|---|---|---|
| S-SAD | Native | Arabinose | Native | Cellotriose | |
| Space group | P 212121 | P 212121 | P 212121 | C2 | C2 |
| Unit cell parameters | a = 60.22 Å; b = 65.93 Å; c = 68.22 Å | a = 60.28 Å; b = 65.90 Å; c = 68.37 Å | a = 60.08 Å; b = 66.07 Å; c = 68.10 Å | a = 102,41 Å; b = 66.83 Å; c = 60.57 Å | a = 102,14 Å; b = 66.79 Å; c = 60.36 Å |
| α = β = γ = 90° | α = β = γ = 90° | α = β = γ = 90° | α = β = 90°; γ = 117.4° | α = β = 90°; γ = 117.3° | |
| No. of molecule/AU | 1 | 1 | 1 | 1 | 1 |
| Matthews coefficient (Å3/Da) | 1.97 | 1.97 | 1.97 | 2.47 | 2.47 |
| Solvent content (%) | 37.6 | 37.6 | 37.6 | 50.3 | 50.3 |
| Wavelength (Å) | 1,540562 | 0.82656 | 0.93340 | 0.97626 | 1.5418 |
| Resolution range (Å) | 14.84–1.71 (1.75–1.71) | 37.28–1.0 (1.03–1.00) | 47.42–1.20 (1.23–1.20) | 44.61–1.44 (1.48–1.44) | 14.84–1.80 (1.85–1.80) |
| No. of unique reflections | 55,590 (3,255) | 145,655 (10,217) | 81,763 (5,597) | 60,688 (3,880) | 64,256 (4,209) |
| No. of observed reflections | 1,179,809 (8,181) | 795,636 (40,484) | 353,317 (23,640) | 276,924 (6,384) | 40,5585 (10,712) |
| Completeness (%) | 98.0 (76.8) | 99.4 (95.4) | 95.9 (89.9) | 92.3 (80.3) | 97.6 (87.2) |
| Multiplicity | 21.2 (2.5) | 5.5 (4.0) | 4.3 (4.2) | 4.6 (1.6) | 6.3 (2.5) |
| I/σ(I) | 62.8 (4.2) | 10.1 (2.0) | 35.0 (9.3) | 21.9 (8.3) | 22.0 (2.5) |
| Rmerge (%) | 4.3 (20.8) | 9.8 (64.2) | 2.6 (14.3) | 4.8 (9.3) | 7.1 (38.1) |
| Refinement | |||||
| Rwork/Rfree | 0.13/0.15 | 0.12/0.14 | 0.14/0.16 | 0.15/0.18 | |
| Root mean square deviations | |||||
| Bond lengths (Å) | 0.022 | 0.022 | 0.027 | 0.021 | |
| Bond angles (°) | 2.293 | 2.117 | 2.52 | 2.078 | |
| Ramachandran plot | |||||
| Favored (%) | 93.57 | 93.23 | 94.77 | 94.43 | |
| Allowed (%) | 4.82 | 5.18 | 4.58 | 4.59 | |
| Mean B-factor | 10.0 | 11.0 | 15.0 | 11.1 | |
| Wilson B (Å2) | 5.6 | 7.8 | 12.5 | 13.0 | |
| Main chain (Å2) | 6.3 | 8.3 | 12.3 | 11.0 | |
| Side chain (Å2) | 8.6 | 10.9 | 14.8 | 12.7 | |
| Ligand/water (Å2) | 14.2/25.3 | 16.8/25.7 | 26.8/27.5 | 30.7/23.4 | |
| Protein Data Bank codes | 4N1I | 4N2R | 4N4B | 4N2Z | |