7AYN
Crystal structure of the lectin domain of the FimH variant Arg98Ala, in complex with Methyl 3-chloro-4-D-mannopyranosyloxy-3-biphenylcarboxylate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-10-13 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.00004 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 54.652, 32.926, 177.442 |
| Unit cell angles | 90.00, 96.56, 90.00 |
Refinement procedure
| Resolution | 50.298 - 1.420 |
| R-factor | 0.1593 |
| Rwork | 0.159 |
| R-free | 0.18400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4x50 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.135 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.12rc1_2801) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.298 | 1.470 |
| High resolution limit [Å] | 1.420 | 1.420 |
| Rpim | 0.061 | 1.606 |
| Number of reflections | 118005 | 11668 |
| <I/σ(I)> | 7.5 | 1.1 |
| Completeness [%] | 98.5 | 99.5 |
| Redundancy | 6.7 | 6.7 |
| CC(1/2) | 0.997 | 0.401 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 6% Tacsimate pH 6.0, 12% PEG3350 |
