9GUA
NCS-1 bound to FDA ligand 5
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 | 2023-03-28 |
| Detector | DECTRIS PILATUS3 X 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 75.274, 79.611, 148.958 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 54.700 - 1.650 |
| R-factor | 0.1757 |
| Rwork | 0.174 |
| R-free | 0.21720 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.000 |
| Data reduction software | autoPROC |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.21.1-5286) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 74.479 | 1.777 |
| High resolution limit [Å] | 1.592 | 1.592 |
| Number of reflections | 455569 | 8342 |
| <I/σ(I)> | 16.4 | |
| Completeness [%] | 93.1 | |
| Redundancy | 11.1 | |
| CC(1/2) | 0.999 | 0.644 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 25 % PEG 3350, 100 mM Bis-Tris pH 5.5, 200 mM sodium chloride |
