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 | 43.370, 42.940, 80.990 |
| Unit cell angles | 90.00, 100.12, 90.00 |
Refinement procedure
| Resolution | 26.580 - 1.387 |
| R-factor | 0.2343 |
| Rwork | 0.233 |
| R-free | 0.25420 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.000 |
| Data reduction software | XDS (Jan 10, 2022) |
| Data scaling software | XSCALE (Jan 10, 2022 (BUILT 20220820)) |
| Phasing software | PHASER (CCP4 8.0.004) |
| Refinement software | BUSTER (2.11.8) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.864 | 1.522 |
| High resolution limit [Å] | 1.387 | 1.387 |
| Rmerge | 0.088 | 0.842 |
| Rmeas | 0.108 | 1.028 |
| Rpim | 0.062 | 0.581 |
| Number of reflections | 37407 | 1872 |
| <I/σ(I)> | 9.1 | 1.6 |
| Completeness [%] | 62.7 | 13 |
| Redundancy | 2.9 | 2.9 |
| CC(1/2) | 0.997 | 0.570 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.93 | 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 7.93, Na3 Citrate 0.60 M. *PCPT = Sodium propionate, sodium cacodylate trihydrate, bis-tris propane buffer system. Using STPLabtech Mosquito. |
