4AUJ
FimH lectin domain co-crystal with a alpha-D-mannoside O-linked to para hydroxypropargyl phenyl
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SOLEIL BEAMLINE PROXIMA 1 |
Synchrotron site | SOLEIL |
Beamline | PROXIMA 1 |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | MARMOSAIC 225 mm CCD |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 32.920, 42.290, 96.340 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 31.780 - 1.527 |
R-factor | 0.1616 |
Rwork | 0.160 |
R-free | 0.18520 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1uwf |
RMSD bond length | 0.007 |
RMSD bond angle | 1.245 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.170 | 1.600 |
High resolution limit [Å] | 1.530 | 1.530 |
Rmerge | 0.060 | 0.350 |
Number of reflections | 21157 | |
<I/σ(I)> | 22.9 | 4.3 |
Completeness [%] | 99.8 | 98.8 |
Redundancy | 8.1 | 7.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 70% 2 METHYL 2,4 PENTANE DIOL |