7W47
Crystal structure of the gastric proton pump complexed with tegoprazan
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL41XU |
| Synchrotron site | SPring-8 |
| Beamline | BL41XU |
| Temperature [K] | 77 |
| Detector technology | PIXEL |
| Collection date | 2020-06-25 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 104.990, 104.990, 367.790 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 48.260 - 3.000 |
| R-factor | 0.2252 |
| Rwork | 0.222 |
| R-free | 0.28530 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5ylv |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.323 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.260 | 3.108 |
| High resolution limit [Å] | 3.000 | 3.001 |
| Number of reflections | 48211 | 1079 |
| <I/σ(I)> | 12.41 | |
| Completeness [%] | 84.8 | 22.92 |
| Redundancy | 2 | |
| CC(1/2) | 0.998 | 0.276 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | 10% glycerol, 0.2 M RbCl, 20% PEG2000MME, 3% tert-BuOH, 5 mM beta-MeSH |
