Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 2 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-03-30 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.98011 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.792, 43.386, 43.627 |
| Unit cell angles | 90.00, 114.54, 90.00 |
Refinement procedure
| Resolution | 37.560 - 1.421 |
| R-factor | 0.2183 |
| Rwork | 0.216 |
| R-free | 0.25670 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.030 |
| Data reduction software | XDS (Jan 10, 2022) |
| Data scaling software | Aimless (0.7.7) |
| Phasing software | PHASER (ccp4-8.0) |
| Refinement software | BUSTER (2.11.8) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.562 | 1.536 |
| High resolution limit [Å] | 1.421 | 1.421 |
| Rmerge | 0.122 | 0.830 |
| Rmeas | 0.144 | 0.985 |
| Rpim | 0.075 | 0.524 |
| Number of reflections | 21747 | 1089 |
| <I/σ(I)> | 9.9 | 1.6 |
| Completeness [%] | 73.7 | 17.7 |
| Redundancy | 3.5 | 3.3 |
| CC(1/2) | 0.995 | 0.457 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 9.5 | 293 | Protein:ligand complex at ~4mg/ml in 20 mM HEPES pH 7.5, 150 mM NaCl, 5% glycerol, 2 mM TCEP, 1%DMSO. 150nL mixed with 150nL of well solution, 0.1M PCPT* pH 9.50, Na3 Citrate 0.60 M. *PCPT = Sodium propionate, sodium cacodylate trihydrate, bis-tris propane buffer system. Using STPLabtech Mosquito. |
