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 |