Table 1. Crystallization conditions, data collection, refinement statistics and model geometry.
Values in parentheses are for the outer shell.
| WT FimH–HM | Y48A FimH–HM | Y137A FimH–HM | WT FimH–BF | Y137A FimH | |
|---|---|---|---|---|---|
| Crystallization conditions | 5%(w/v) PGA-LM†, 0.1 M Tris–HCl pH 7.8, 30%(v/v) PEG 550 MME | 5%(w/v) PGA-LM, 100 mM sodium cacodylate pH 6.5, 200 mM MgCl2 | 5%(w/v) PGA-LM, 100 mM sodium cacodylate pH 6.5, 12%(w/v) PEG 8K | 5%(w/v) PGA-LM, 100 mM Tris pH 7.8, 20%(w/v) PEG 3350 | 0.2 M sodium malonate, 0.1 M bis-tris propane pH 7.5, 20%(w/v) PEG 3350 |
| Ligand | 10 mM n-heptyl α-D-mannopyranoside | 10 mM n-heptyl α-D-mannopyranoside | 10 mM n-heptyl α-D-mannopyranoside | 5 mM 4-biphenyl α-D-mannopyranoside | — |
| Data collection | |||||
| Wavelength (Å) | 0.918410 | 0.98011 | 0.918410 | 0.918410 | 0.98011 |
| Beamline | PX14.2 | PROXIMA 1 | PX14.2 | PX14.2 | PROXIMA 1 |
| Synchrotron | BESSY II | SOLEIL | BESSY II | BESSY II | SOLEIL |
| Resolution range (Å) | 45–2.20 | 41–2.84 | 15–1.40 | 48–2.13 | 46.92–1.80 |
| No. of reflections | 146524 | 65358 | 170620 | 134828 | 225919 |
| No. of unique reflections | 20238 | 9163 | 25691 | 85046 | 21963 |
| 〈I/σ(I)〉 | 12.33 (3.77) | 8.58 (3.02) | 17.03 (4.15) | 9.07 (3.09) | 13.27 (2.80) |
| Completeness (%) | 98.0 (90.8) | 97.7 (99.1) | 98.4 (91.8) | 93.8 (84.2) | 99.6 (99.7) |
| Crystal mosaicity (°) | 0.448 | 0.111 | 0.445 | 0.540 | 0.546 |
| R meas ‡ (%) | 13.3 (57.1) | 22.0 (81.1) | 9.1 (47.4) | 11.3 (43.2) | 14.9 (146.9) |
| Wilson B factor (Å2) | 35.9 | 43.1 | 8.6 | 20.3 | 15.3 |
| Space group | P212121 | P43212 | P22121 | P1 | P6522 |
| No. of molecules in asymmetric unit | 2 | 2 | 1 | 8 | 1 |
| Unit-cell parameters | |||||
| a (Å) | 60.30 | 89.85 | 45.97 | 53.02 | 54.18 |
| b (Å) | 68.07 | 89.85 | 59.55 | 74.00 | 54.18 |
| c (Å) | 95.61 | 91.87 | 96.88 | 111.77 | 257.95 |
| α (°) | 99.32 | 90 | |||
| β (°) | 102.97 | 90 | |||
| γ (°) | 97.83 | 120 | |||
| Refinement | |||||
| R work | 0.205 | 0.179 | 0.149 | 0.224 | 0.177 |
| R free (test set = 5%) | 0.256 | 0.235 | 0.183 | 0.333 | 0.217 |
| R.m.s.d.s and stereochemistry | |||||
| R.m.s.d., bonds (Å) | 0.008 | 0.015 | 0.006 | 0.015 | 0.010 |
| R.m.s.d., angles (°) | 1.098 | 1.712 | 1.232 | 1.287 | 1.111 |
| Ramachandran plot, residues (%) | |||||
| Favoured region | 96.83 | 98.00 | 96.20 | 93.51 | 97.00 |
| Allowed region | 3.17 | 2.00 | 3.80 | 6.33 | 3.00 |
| Outliers | 0.0 | 0.0 | 0.0 | 0.16 | 0.0 |
| PDB entry | 4buq | 4ca4 | 5fs5 | 5fwr | 5fx3 |
†
Poly-γ-glutamic acid 200–400 kDa low-molecular-weight polymer.
‡
R meas is the redundancy-independent merging R factor (Karplus & Diederichs, 2015 ▸).