Table 1 Data collection and refinement statistics
FimH F18 ·DsG | FimH K12 ·DsG | FimH K12 ·DsG·HM | FimH F18 ·DsG·HM | FimH K12 ·DsF·HM | FimH L F18 ·HM | FimH L K12 ·HM | |
|---|---|---|---|---|---|---|---|
Data collection | |||||||
Space group | C 1 2 1 | C 1 2 1 | P 1 | P 21 3 | I 21 21 21 | C 2 2 21 | P 21 21 21 |
Cell dimensions | |||||||
a, b, c (Å) | 99.3, 35.5, 72.8 | 99.5, 35.6, 72.9 | 56.5, 77.6, 78.1 | 128.4, 128.4, 128.4 | 94.5, 147.1, 250.8 | 140.1, 176.1, 28.3 | 63.0 68.4 95.9 |
α, β, γ (°) | 90, 105, 90 | 90, 105, 90 | 101.5, 111.1, 96.3 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
Resolution (Å) | 70–1.14 (1.21–1.14) | 48–1.14 (1.2–1.14) | 52–2.54 (2.63–2.54) | 128–2.4 (2.5–2.4) | 48.1–3.0 (3.19–3.0) | 54–1.42 (1.47–1.42) | 52–1.7 (1.76–1.7) |
Rmerge | 0.039 (0.760) | 0.038 (0.691) | 0.161 (0.859) | 0.207 (2.424) | 0.427 (1.741) | 0.121 (1.242) | 0.129 (1.278) |
CC1/2 | 100.0 (68.0) | 100.0 (84.2) | 99.2 (82.2) | 99.8 (56.3) | 95.8 (46.7) | 100.0 (71.0) | 99.9 (57.7) |
I/σI | 16.6 (1.6) | 17.8 (2.8) | 8.79 (2.0) | 18.3 (1.6) | 14.4 (1.2) | 17.9 (2.0) | 15.1 (1.7) |
Completeness (%) | 97.6 (83.5) | 94.7.0 (81.5) | 90.7 (89.4) | 99.9 (99.9) | 99.9 (98.7) | 98.9 (94.4) | 96.9 (79.3) |
Redundancy | 3.1 (2.5) | 3.2 (2.5) | 3.4 (3.5) | 20.4 (20.0) | 6.6 (4.1) | 16.9 (13.4) | 11.5 (6.3) |
Refinement | |||||||
Resolution (Å) | 70.1–1.14 | 47.9–1.14 | 52.6–2.54 | 74.1–2.4 | 48.13–3.0 | 54–1.42 | 52.6–1.7 |
No. reflections | 273774 (87283) | 277806 (85217) | 122641 (11994) | 567915 (28396) | 172553 (35275) | 83287 (6222) | 518524 (23173) |
Rwork/Rfree | 0.165/0.185 | 0.153/0.175 | 0.227/0.276 | 0.155/0.179 | 0.220/0.251 | 0.149/0.175 | 0.171/0.196 |
No. atoms | 3102 | 3086 | 8855 | 2866 | 8751 | 3099 | 3232 |
Protein | 2590 | 2590 | 8690 | 2558 | 8652 | 2427 | 2407 |
Ligand/ion | — | — | — | 19 | 86 | 57 | 38 |
Water | 512 | 496 | 165 | 284 | 13 | 596 | 471 |
B-factors | |||||||
Protein | 13.8 | 13.3 | 43.7 | 33.5 | 53.2 | 13.2 | 21.3 |
Ligand/ion | — | — | 39.7 | 21.3 | 32.3 | 23.0 | 20.7 |
Water | 26.2 | 23.6 | 22.4 | 39.1 | 25.9 | 28.2 | 40.6 |
R.m.s deviations | |||||||
Bond length (Å) | 0.009 | 0.01 | 0.019 | 0.013 | 0.004 | 0.015 | 0.004 |
Bond angles (°) | 1.29 | 1.45 | 1.78 | 1.38 | 0.82 | 1.62 | 1.02 |
