5E88
Crystal structure of Human galectin-3 CRD in complex with thienyl-1,2,3-triazolyl thiodigalactoside inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | BRUKER AXS MICROSTAR |
| Temperature [K] | 293 |
| Detector technology | CCD |
| Collection date | 2009-05-11 |
| Detector | BRUKER SMART 6000 |
| Wavelength(s) | 1.54184 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 36.464, 58.034, 63.122 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.720 - 1.600 |
| R-factor | 0.1601 |
| Rwork | 0.159 |
| R-free | 0.17830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2nn8 |
| RMSD bond length | 0.004 |
| RMSD bond angle | 1.647 |
| Data reduction software | SAINT |
| Data scaling software | SCALA (3.3.16) |
| Phasing software | REFMAC (5.5.0109) |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 42.722 | 63.122 | 1.690 |
| High resolution limit [Å] | 1.599 | 5.060 | 1.600 |
| Rmerge | 0.028 | 0.205 | |
| Rmeas | 0.043 | ||
| Rpim | 0.015 | 0.008 | 0.149 |
| Total number of observations | 105809 | 8410 | 6870 |
| Number of reflections | 18255 | ||
| <I/σ(I)> | 22.5 | 60.4 | 4.1 |
| Completeness [%] | 99.5 | 99.9 | 97 |
| Redundancy | 5.8 | 12.5 | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 31% PEG 6000, 100MM MGCL2, 8MM BETA MERCEPTOETHANOL, 100MM TRIS HCL |
