9GU6
NCS-1 bound to FDA ligand 3
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-3 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-3 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-01-29 |
| Detector | DECTRIS EIGER X 4M |
| Wavelength(s) | 0.968 |
| Spacegroup name | P 1 |
| Unit cell lengths | 55.290, 59.624, 65.448 |
| Unit cell angles | 87.36, 89.96, 85.06 |
Refinement procedure
| Resolution | 24.700 - 1.930 |
| R-factor | 0.2209 |
| Rwork | 0.219 |
| R-free | 0.25600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.579 |
| 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] | 65.378 | 2.117 |
| High resolution limit [Å] | 1.928 | 1.928 |
| Number of reflections | 131978 | 8325 |
| <I/σ(I)> | 4.3 | |
| Completeness [%] | 84.3 | |
| Redundancy | 3.1 | |
| CC(1/2) | 0.787 | 0.588 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 70% (v/v) Tacsimate pH 7.0 |
