7DF6
Mouse Galectin-3 CRD in complex with novel tetrahydropyran-based thiodisaccharide mimic inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2017-07-30 |
| Detector | RAYONIX MX300-HS |
| Wavelength(s) | 0.969 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 36.140, 58.140, 130.060 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 22.650 - 1.800 |
| R-factor | 0.1933 |
| Rwork | 0.190 |
| R-free | 0.25530 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7cxb |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.969 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.31) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 22.650 | 22.650 | 1.650 |
| High resolution limit [Å] | 1.610 | 7.200 | 1.610 |
| Rmerge | 0.202 | 0.056 | 1.384 |
| Rmeas | 0.218 | 0.063 | 1.496 |
| Rpim | 0.082 | 0.028 | 0.561 |
| Total number of observations | 248791 | 2412 | 18384 |
| Number of reflections | 36334 | 464 | 2647 |
| <I/σ(I)> | 8.2 | 15.1 | 1.8 |
| Completeness [%] | 99.6 | 96.1 | 99.2 |
| Redundancy | 6.8 | 5.2 | 6.9 |
| CC(1/2) | 0.997 | 0.998 | 0.791 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1M Tris (pH 7.5-8.5), 0.4M NaSCN, 28-35% PEG 4000/6000 |
