Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-09-18 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.95374 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 40.329, 42.854, 43.138 |
| Unit cell angles | 90.00, 101.02, 90.00 |
Refinement procedure
| Resolution | 16.660 - 1.145 |
| R-factor | 0.1916 |
| Rwork | 0.191 |
| R-free | 0.21160 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.200 |
| Data reduction software | XDS (Jun 30, 2023) |
| Data scaling software | Aimless (0.7.13) |
| Phasing software | PHASER (CCP4 8.0.004) |
| Refinement software | BUSTER (2.11.8) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 32.143 | 1.252 |
| High resolution limit [Å] | 1.145 | 1.145 |
| Rmerge | 0.041 | 0.496 |
| Rmeas | 0.046 | 0.622 |
| Rpim | 0.020 | 0.370 |
| Number of reflections | 39710 | 1985 |
| <I/σ(I)> | 12.6 | 1.4 |
| Completeness [%] | 76.3 | 16.4 |
| Redundancy | 4.9 | 2.5 |
| CC(1/2) | 0.998 | 0.723 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.14 | 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 7.14, Na3 Citrate 0.92 M. *PCPT = Sodium propionate, sodium cacodylate trihydrate, bis-tris propane buffer system. Using STPLabtech Mosquito. |
