5NDF
Small-molecule inhibition of ppGalNAc-Ts selectively reduces mucin-type O-glycosylation
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALBA BEAMLINE XALOC |
| Synchrotron site | ALBA |
| Beamline | XALOC |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-12-10 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.97 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 116.980, 123.111, 248.152 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 124.080 - 2.300 |
| R-factor | 0.2142 |
| Rwork | 0.213 |
| R-free | 0.25149 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2ffv |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.729 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 124.080 | 2.420 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rpim | 0.050 | 0.535 |
| Number of reflections | 151903 | |
| <I/σ(I)> | 10.3 | 1.6 |
| Completeness [%] | 95.5 | 99.5 |
| Redundancy | 6.7 | 6.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 296 | 10% PEG 8000, 6% ethylene glycol, 100 mM Hepes pH 7 |
