6QGF
Galectin-3C in complex with a pair of enantiomeric ligands: R enantiomer
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | MAX II BEAMLINE I911-3 |
| Synchrotron site | MAX II |
| Beamline | I911-3 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-06-27 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 36.096, 58.037, 62.420 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.500 - 1.340 |
| R-factor | 0.1257 |
| Rwork | 0.124 |
| R-free | 0.15750 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3zsj |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.478 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.8) |
| Phasing software | PHENIX (1.13_2998) |
| Refinement software | PHENIX (1.13_2998) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 42.520 | 42.520 | 1.360 |
| High resolution limit [Å] | 1.340 | 7.320 | 1.340 |
| Rmerge | 0.117 | 0.037 | 1.125 |
| Rmeas | 0.128 | 0.042 | 1.243 |
| Rpim | 0.052 | 0.018 | 0.515 |
| Total number of observations | 170528 | ||
| Number of reflections | 29677 | 197 | 1412 |
| <I/σ(I)> | 13.5 | ||
| Completeness [%] | 98.1 | 88.8 | 96.3 |
| Redundancy | 5.7 | 5 | 5.3 |
| CC(1/2) | 0.997 | 0.998 | 0.590 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7.5 | 295 | 28% (w/v) PEG 4000, Tris-HCl pH 7.5, 0.4 M NaSCN, 15 mM beta-mercaptoethanol. Drop volume was 2 microlitres and the protein solution:reservoir ratio was varied between 0.5:1, 1:1, and 2:1. The crystals were soaked in 10 mM ligand for 7 hours. |
