5H9P
Crystal Structure of Human Galectin-3 CRD in Complex with TD139
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSRRC BEAMLINE BL13B1 |
| Synchrotron site | NSRRC |
| Beamline | BL13B1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-11-17 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 37.168, 57.145, 63.651 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 26.067 - 2.040 |
| R-factor | 0.1684 |
| Rwork | 0.165 |
| R-free | 0.19500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2nmn |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.025 |
| Data reduction software | PHENIX |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.000 | 30.000 | 2.110 |
| High resolution limit [Å] | 2.040 | 4.390 | 2.040 |
| Rmerge | 0.071 | 0.039 | 0.355 |
| Rmeas | 0.074 | 0.041 | 0.378 |
| Rpim | 0.022 | 0.012 | 0.124 |
| Total number of observations | 95013 | ||
| Number of reflections | 9047 | ||
| <I/σ(I)> | 15.2 | ||
| Completeness [%] | 99.0 | 99.4 | 95.1 |
| Redundancy | 10.5 | 10.1 | 7.8 |
| CC(1/2) | 1.000 | 0.964 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | 0.1 M Tris pH 8.0, 0.2 M LiSO4, 30% (w/v) PEG 4000 |
