5EXO
Crystal structure of Human galectin-3 CRD in complex with methyl 2-O-acetyl-3-O-(2H-chromene-3-yl-methyl)-a-D-galactopyranoside inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | MACSCIENCE |
| Temperature [K] | 293 |
| Detector technology | CCD |
| Collection date | 2010-01-31 |
| Detector | BRUKER SMART 6000 |
| Wavelength(s) | 1.54184 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 36.796, 58.411, 63.928 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.120 - 1.502 |
| R-factor | 0.1586 |
| Rwork | 0.157 |
| R-free | 0.19280 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2nn8 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.420 |
| Data reduction software | SAINT |
| Data scaling software | SCALA (3.3.16) |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 43.122 | 63.928 | 1.580 |
| High resolution limit [Å] | 1.502 | 4.750 | 1.500 |
| Rmerge | 0.047 | 0.257 | |
| Rmeas | 0.057 | ||
| Rpim | 0.019 | 0.014 | 0.226 |
| Total number of observations | 113115 | 10164 | 3405 |
| Number of reflections | 21563 | ||
| <I/σ(I)> | 16.3 | 44.1 | 2.4 |
| Completeness [%] | 95.0 | 99.9 | 65.7 |
| Redundancy | 5.2 | 12.3 | 1.6 |
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 |
