7DF5
Human 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 | 36.210, 57.340, 62.060 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 31.300 - 1.080 |
| R-factor | 0.1405 |
| Rwork | 0.139 |
| R-free | 0.16870 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7cxa |
| RMSD bond length | 0.022 |
| RMSD bond angle | 2.216 |
| 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] | 42.120 | 42.120 | 1.110 |
| High resolution limit [Å] | 1.080 | 4.830 | 1.080 |
| Rmerge | 0.049 | 0.047 | 0.820 |
| Rmeas | 0.054 | 0.052 | 0.889 |
| Rpim | 0.020 | 0.022 | 0.341 |
| Total number of observations | 390205 | 4387 | 27342 |
| Number of reflections | 56223 | 730 | 4099 |
| <I/σ(I)> | 18 | 45 | 2 |
| Completeness [%] | 100.0 | 99.9 | 99.8 |
| Redundancy | 6.9 | 6 | 6.7 |
| CC(1/2) | 0.999 | 0.995 | 0.764 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 0.1M Tris (pH 7.5-8.5), 0.1M MgCl2, 0.4M NaSCN, 28-35% PEG 4000 or PEG 6000 |
